Chamazulene C14H16 structure

Flashcard maker : Ben Stevenson

C14H16 structure
Molecular FormulaC14H16
Average mass184.277 Da
Density1.0┬▒0.1 g/cm3
Boiling Point299.1┬▒20.0 °C at 760 mmHg
Flash Point137.4┬▒12.5 °C
Molar Refractivity63.3┬▒0.3 cm3
Polarizability25.1┬▒0.5 10-24cm3
Surface Tension36.1┬▒3.0 dyne/cm
Molar Volume188.9┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      <25 ┬░C FooDB FDB015363
    • Experimental Boiling Point:

      12 ┬░C / 161 mmHg (55.4003 ┬░C / 760 mmHg)
      FooDB FDB015363
  • Gas Chromatography
    • Retention Index (Kovats):

      1437 (estimated with error: 39) NIST Spectra mainlib_70252
      1741 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>2C/min =>140C= 5C/min =>250C(5min); CAS no: 529055; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tuberoso, C.I.G.; Kowalczyk, A.; Coroneo, V.; Russo, M.T.; Dessi, S.; Cabras, P., Chemical Composition and Antioxidant, Antimicrobial, and Antifungal Activities of the Essential Oil of Achillea ligustica All., J. Agric. Food Chem., 53, 2005, 10148-10153.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1707 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 529055; Active phase: RTX-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Museli, A.; Pau, M.; Desjobert, J.-M.; Foddai, M.; Usai, M.; Costa, J., Volatile constituents of Achllea ligustica All. by HS-SPME/GC/GC-MS. Comparison with essential oils obtained by hydrodistillation from Corsica and Sardinia, Chromatographia, 69(5/6), 2009, 575-585.) NIST Spectra nist ri
      1719 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 529055; Active phase: RTX-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Museli, A.; Pau, M.; Desjobert, J.-M.; Foddai, M.; Usai, M.; Costa, J., Volatile constituents of Achllea ligustica All. by HS-SPME/GC/GC-MS. Comparison with essential oils obtained by hydrodistillation from Corsica and Sardinia, Chromatographia, 69(5/6), 2009, 575-585.) NIST Spectra nist ri
      1700 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 529055; Active phase: ZB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 18, 2003, 510-514., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 529055; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri
      1706 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 90 C; End T: 220 C; Start time: 2 min; CAS no: 529055; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kitchlu, S.; Bakshi, S.K.; Kaul, M.K.; Bhan, M.K.; Thapa, R.K.; Agarwal, S.G., Tanacetum gracile Hook. f & T. A new source of lavandulol from Ladakh Himalaya (India), Flavour Fragr. J., 21, 2006, 690-692.) NIST Spectra nist ri
      1710 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 529055; Active phase: NB-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Raal, A.; Arak, E.; Muurisepp, M.; Kailas, T., Composition of the essential oil of Artemisia absinthium L. of different geographical origin, Proc. Est. Acad. Sci. Chem., 55(3), 2006, 155-165.) NIST Spectra nist ri
      1715 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 5 0C/min -> 230 0C ^ 30 0C/min -> 280 0C (5 min); CAS no: 529055; Active phase: Optima-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: HEuskin, S.; Godin, B.; Leroy, P.; Quentin C.; Wathelet, J.-P.; Verheggen, F.; Haubruge, E.; Lognay, G., Fast gas chromatography characterization of purified semiochemicals from essential oils of Matricaria chamomilla L. (Asteraceae) and Nepeta cataria L. (Lamiaceae), J. Chromatorg. A., 1216, 2009, 2768-2775., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 529055; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Basta, A.; Pavlovic, M.; Couladis, M.; Tzakou, O., Essential oil composition of the flowerheads of Chrysanthemum coronarium L. from Greece, Flavour Fragr. J., 22, 2007, 197-200., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 529055; Active phase: NB-30; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Raal, A.; Arak, E.; Orav, A.; Ivask, K., Comparison of essential oil content of Matricaria recutita L. from different origins, Ars Pharm., 44(2), 2003, 159-165., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 240 C; CAS no: 529055; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Perez de Paz, P.L.; Pala-Paul, J.; Sanz, J., Analysis by gas chromatography?mass spectrometry of the volatiles from the fruits of Ammodaucus leucotrichus subsp. leucotrichus and subsp. nanocarpus grown in North Africa and the Canary Islands, respectively, J. Chromatogr. A, 1108, 2006, 273-275., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 529055; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Das, M.; Ram, G.; Singh, A.; Mallavarapu, G.R.; Ramesh, S.; Ram, M.; Kumar, S., Volatile constituents of different plant parts of Chamomilla recutita L. Rausch grown in the Indo-Gangetic plains, Flavour Fragr. J., 17, 2002, 9-12.) NIST Spectra nist ri
      1705 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529055; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1702 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 529055; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Ivask, K., Volatile constituents of Matricaria recutita L. from Estonia, Proc. Est. Acad. Sci. Chem., 50, 2001, 39-45.) NIST Spectra nist ri
      1712 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 529055; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Seelmann, I.; Rustaiyan, A., Constituents of the essential oil of Achillea eriophora DC, Flavour Fragr. J., 12, 1997, 71-78.) NIST Spectra nist ri
      1714 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 280 C; CAS no: 529055; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Kaul, V.K.; Singh, B.; Sood, R.P., Volatile Constituents of the Essential Oil of Tanacetum longifolium Wall., J. Essent. Oil Res., 5, 1993, 597-601.) NIST Spectra nist ri
      1734 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; CAS no: 529055; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T., Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods, J. Sep. Sci., 32, 2009, 660-670.) NIST Spectra nist ri
      1711 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 529055; Active phase: HP-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bousaada, O.; Ammar, S.; Saidana, D.; Chriaa, J.; Chraif, I.; Daami, M.; Helal, A.N.; Mighri, Z., Chemical composition and antimicrobial activity of volatile components from capitula and aerial parts of Rhaponticum acaule DC growing wild in Tunisia, Microbiol. Res., 163, 2008, 87-95.) NIST Spectra nist ri
      1749 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 246 C; CAS no: 529055; Active phase: Col-Elite 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gudaityte, O.; Venskutonis R.P., Chemotypes of Achillea millefolium transferred from 14 different locations in Lithuania to the controlled environment, Biochem. Syst. Ecol., 35, 2007, 582-592.) NIST Spectra nist ri
      1718 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; CAS no: 529055; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Apel, M.A.; Sobral, M.; Zuanazzi, J.A.S.; Henriques, A.T., Essential oil composition of four Plinia species (Myrtaceae), Flavour Fragr. J., 21, 2006, 565-567.) NIST Spectra nist ri
      1722 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; CAS no: 529055; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ebrahim Sajjadi, S.; Mehregan, I., Volatile constituents of flowers and leaves of Anthemis hyalina, Chem. Nat. Compd. (Engl. Transl.), 42(5), 2006, 531-533, In original 428-429.) NIST Spectra nist ri
      1732 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) => 5C/min =>160C (1min) =>10C/min =>250C (2min); CAS no: 529055; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Judpentiene, A.; Mockute, D., Chemical composition of essential oils produced by pink flower inflorescences of wild Achillea millefolium L., Chemija, 15, 2004, 28-32., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; Start time: 5 min; CAS no: 529055; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani K.; Akbarzadeh M.; Moshiri K., The essential oil composition of Eupatorium cannabinum L. from Iran, Flavour Fragr. J., 21, 2006, 521-523.) NIST Spectra nist ri
      1725 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>5C/min =>160C(1min) =>10C/min=>250C (5min); CAS no: 529055; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Judpentiene, A.; Mockute, D., Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius, Chemija, 15(4), 2004, 64-68., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>5C/min =>160C(1min)=> 10C/min =>250C(2min); CAS no: 529055; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Mockute, D.; Judzentiene, A., Chemical composition of the essential oils of Achillea millefolium L. ssp. millefolium (yarrow) growing wild in Vilnius, Chemija, 13(2), 2002, 97-102., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min)=>5C/min =>160C(1min) =>10C/min =>250C (2min); CAS no: 529055; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Mockute, D.; Judzentiene, A., Chemotypes of the essential oils of Achillea millefolium L. ssp. millefolium growing wild in Eastern Lithuania, Chemija, 13(3), 2002, 168-173.) NIST Spectra nist ri
      1733 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 529055; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M., Composition of the essential oil from flowerheads of Chrysanthemum coronarium L. (Asteraceae) growing wild in Southern Italy, Flavour Fragr. J., 19, 2004, 149-152.) NIST Spectra nist ri
      1708 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; End time: 10 min; Start time: 2 min; CAS no: 529055; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Juteau, F.; Jerkovic, I.; Masotti, V.; Milos, M.; Mastelic, J.; Bessiere, J.-M.; Viano, J., Composition and antimicrobial activity of the essential oil of Artemisia absinthium from Croatia and France, Planta Medica, 69, 2003, 158-161.) NIST Spectra nist ri
      2396 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 529055; Active phase: RTX-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Museli, A.; Pau, M.; Desjobert, J.-M.; Foddai, M.; Usai, M.; Costa, J., Volatile constituents of Achllea ligustica All. by HS-SPME/GC/GC-MS. Comparison with essential oils obtained by hydrodistillation from Corsica and Sardinia, Chromatographia, 69(5/6), 2009, 575-585.) NIST Spectra nist ri
      2380 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 529055; Active phase: NB-20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Raal, A.; Arak, E.; Muurisepp, M.; Kailas, T., Composition of the essential oil of Artemisia absinthium L. of different geographical origin, Proc. Est. Acad. Sci. Chem., 55(3), 2006, 155-165.) NIST Spectra nist ri
      2360 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 529055; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2370 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 250 C; CAS no: 529055; Active phase: PEG-20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Ivask, K., Volatile constituents of Matricaria recutita L. from Estonia, Proc. Est. Acad. Sci. Chem., 50, 2001, 39-45., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 529055; Active phase: SW-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Arak, E.; Orav, A.; Ivask, K., Comparison of essential oil content of Matricaria recutita L. from different origins, Ars Pharm., 44(2), 2003, 159-165.) NIST Spectra nist ri
      2430 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 10 K/min -> 220 0C (10 min) ^ 1K/min -> 240 0C; CAS no: 529055; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Tabanca, N.; Ozek, T.; Goren, N., Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. & Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone, Flavour Fragr. J., 16, 2001, 195-200.) NIST Spectra nist ri
    • Retention Index (Linear):

      1716 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 529055; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Rossi, P.-G.; Desjobert, J.-M.; Bernardini, A.-F.; Berti, L.; Costa, J., Chemical composition and antibacterial activity of Otanthus maritimus (L.) Hoffmanns. & Link essential oils from Corsica, Flavour Fragr. J., 22, 2007, 217-223.) NIST Spectra nist ri
      1728 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 529055; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789.) NIST Spectra nist ri
      1739 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 529055; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boskovic, Z.; Radulovic, N.; Stojanovic, G., Essential oil composition of four Achillea species from the balkans and its chemotaxonomic significance, Chem. Nat. Compd. (Engl. Transl.), 41(6), 2005, 674-678.) NIST Spectra nist ri
      1714 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 529055; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 54, 2006, 4780-4789.) NIST Spectra nist ri
      1734 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 529055; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1735 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4.3 K/min; Start T: 50 C; End T: 285 C; CAS no: 529055; Active phase: HP-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 21, 2006, 458-461.) NIST Spectra nist ri
      1725 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C (2min) =>5C/min =>160C (1min) => 10C/min =>250C (2min); CAS no: 529055; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Linear RI; Authors: Mockute, D.; Judzentiene, A., Variability of the essential oils composition of Achillea millefolium ssp. millefolium growing wild in Lithuania, Biochem. Syst. Ecol., 31, 2003, 1033-1045., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 3 min; CAS no: 529055; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boskovic, Z.; Radulovic, N.; Stojanovic, G., Essential oil composition of four Achillea species from the balkans and its chemotaxonomic significance, Chem. Nat. Compd. (Engl. Transl.), 41(6), 2005, 674-678.) NIST Spectra nist ri
      1722 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 380 C; CAS no: 529055; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Couladis, M.; Tsortanidou, V.; Francisco-Ortega, J.; Santos-Guerra, A.; Harvala, C., Composition of the essential oils of Argyranthemum species growing in the Canary Islands, Flavour Fragr. J., 16, 2001, 103-106.) NIST Spectra nist ri
      2334 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 529055; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Muselli, A.; Rossi, P.-G.; Desjobert, J.-M.; Bernardini, A.-F.; Berti, L.; Costa, J., Chemical composition and antibacterial activity of Otanthus maritimus (L.) Hoffmanns. & Link essential oils from Corsica, Flavour Fragr. J., 22, 2007, 217-223.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0┬▒0.1 g/cm3
Boiling Point: 299.1┬▒20.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.8┬▒0.8 kJ/mol
Flash Point: 137.4┬▒12.5 °C
Index of Refraction: 1.585
Molar Refractivity: 63.3┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2409.87
ACD/KOC (pH 5.5): 9171.22
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2409.87
ACD/KOC (pH 7.4): 9171.22
Polar Surface Area: 0 Å2
Polarizability: 25.1┬▒0.5 10-24cm3
Surface Tension: 36.1┬▒3.0 dyne/cm
Molar Volume: 188.9┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 269.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00842 (Modified Grain method)
 Subcooled liquid VP: 0.0168 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.2945
 log Kow used: 5.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3454 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.53E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.971E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.51 (KowWin est)
 Log Kaw used: 1.015 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.495
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6593
 Biowin2 (Non-Linear Model) : 0.5933
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7897 (weeks )
 Biowin4 (Primary Survey Model) : 3.5804 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2425
 Biowin6 (MITI Non-Linear Model): 0.1004
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2557
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8140
 BioHC Half-Life (days) : 6.5166

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.24 Pa (0.0168 mm Hg)
 Log Koa (Koawin est ): 4.495
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.34E-006 
 Octanol/air (Koa) model: 7.67E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.84E-005 
 Mackay model : 0.000107 
 Octanol/air (Koa) model: 6.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 341.9237 E-12 cm3/molecule-sec
 Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.523 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 12.629999 E-17 cm3/molecule-sec
 Half-Life = 0.091 Days (at 7E11 mol/cm3)
 Half-Life = 2.178 Hrs
 Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7752
 Log Koc: 3.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.546 (BCF = 3513)
 log Kow used: 5.51 (estimated)

 Volatilization from Water:
 Henry LC: 0.253 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.392 hours
 Half-Life from Model Lake : 129.3 hours (5.389 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.15 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 57.93 percent
 Total to Air: 41.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0848 0.558 1000 
 Water 11.5 360 1000 
 Soil 51.3 720 1000 
 Sediment 37.2 3.24e+003 0 
 Persistence Time: 505 hr




 

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