isocarvestrene C10H16 structure

Flashcard maker : Sam Arent

Molecular Formula C10H16
Average mass 136.234 Da
Density 0.8┬▒0.1 g/cm3
Boiling Point 175.4┬▒20.0 °C at 760 mmHg
Flash Point 45.3┬▒16.6 °C
Molar Refractivity 45.4┬▒0.3 cm3
Polarizability 18.0┬▒0.5 10-24cm3
Surface Tension 25.9┬▒3.0 dyne/cm
Molar Volume 163.3┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1018 (estimated with error: 39) NIST Spectra mainlib_63304, mainlib_38916
      1027 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 1461274; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 1461274; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of the one seeded Juniperus of the eastern hemisphere based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 529-543.) NIST Spectra nist ri
      1028 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 1461274; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of multi-seeded eastern hemisphere Juniperus based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 27, 1999, 709-725.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1016 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 1461274; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1461274; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Mass Spectral Identification. Mono- and Sesquiterpenes, Rastitelnye Resursy (Plant resources), 34(1-2), 1996, 48-58, In original 48-58., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1461274; 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
      1018 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 1461274; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470.) NIST Spectra nist ri
      1021 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ m6 0C/min -> 140 0C ^ 5 0C/min -> 160 0C (1 min) ^ 10 0C/min -> 200 0C; CAS no: 1461274; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J., Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana, J. Chem. Ecol., 35, 2009, 1349-1362.) NIST Spectra nist ri
      1024 (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: 40 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 1461274; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rahimi-Nasrabadi, M.; Gholivand, M.B.; Batooli, H.; Vatanara, A., Chemical composition of the essential oil from leaves and flowering aerial parts of Psammogeton canscens (DC). Vake from Iran, J. Medicinal Plants, 8(31), 2009, 82-86.) NIST Spectra nist ri
      1032 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 90 C; End T: 225 C; End time: 3 min; CAS no: 1461274; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Retta, D.; Gattuso, M.; Gattuso, S.; Lira, P. Di Leo; van Baren, C.; Ferraro, G.; Bandoni A., Essential oil composition of Achyrocline flaccida (Weinm.) DC. (Asteraceae) from different locations of Argentina, Biochem. Systematics Ecol., 36, 2009, 877-881., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1461274; Active phase: DB-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Zenkevich, I.; Sacharevich, T., Calculation of Gas Chromatographic Retention Indices for Monoterpenes and Terpenoids from Their Physico-Chemical Constants, Chem. Anal. (Warsaw), 42, 1997, 627-634, In original 627-634.) NIST Spectra nist ri
      1028 (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: 300 C; End time: 5 min; Start time: 5 min; CAS no: 1461274; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Noudogbessi, J.-P.; Yedomonhan, P.; Sohounhloue, D.C.K.; Chalchat, J.-C.; Figueredo, G., Chemical composition of essential oil of syzygium guineense (Willd.) DC. var. guineense (Myrtaceae) from Benin, Rec. Nat. Prod., , 2008, 33-38.) NIST Spectra nist ri
      1027 (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: 50 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 1461274; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Adams, R.P.; Beauchamp, P.S.; Dev, V.; Dutz, S.M., New Natural Products Isolated from One-Seeded Juniperus of the Southwestern United States: Isolation and Occurence of 2-Ethenyl-3-methyl Phanol and Its Derivatives, J. Essent. Oil Res., 19, 2007, 146-152.) NIST Spectra nist ri
      1019 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C=>4C/min =>180C =>10C/min =>250C; CAS no: 1461274; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cysne, J.B.; Canuto, K.M.; Pessoa, O.D.L.; Nunes, E.P.; Silveira, E.R., Leaf essential oils of four Piper species from the State of Ceara – Northeast of Brazil, J. Braz. Chem. Soc., 16(6B), 2005, 1378-1381.) NIST Spectra nist ri
      1006 (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; Start time: 30 min; CAS no: 1461274; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Scorciapino, A., Chemical composition of the essential oil and supercritical CO2 extract of Commiphora myrrha (Nees) Engl. and of Acorus calamus L., J. Agric. Food Chem., 53, 2005, 7939-7943.) NIST Spectra nist ri
      1029 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; CAS no: 1461274; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Ravaomanarivo, H.; Smadja, J., Comparative analysis by gas chromatography?mass spectrometry of the essential oils from bark and leaves of Cedrelopsis grevei Baill, an aromatic and medicinal plant from Madagascar, J. Chromatogr. A, 1029, 2004, 279-282.) NIST Spectra nist ri
      1026 (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: 240 C; CAS no: 1461274; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; da Silva, M.H.L.; Andrade, E.H.A.; Zoghbi, M.G.B.; Carreira, L.M.M., Essential oils from Astronium urundeuva (Allemao) Engl. and A. fraxinifolium Schott ex Spreng., Flavour Fragr. J., 17, 2002, 72-74.) NIST Spectra nist ri
      1205 (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) ^ 4 0C/min -> 220 0C (10 min) ^ 1 0C/min -> 240 0C (20 min); CAS no: 1461274; Active phase: HP Innowax FSP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wedge, D.E.; Klun, J.A.; Tabanca, N.; Demirci, B.; Ozek, T.; Baser, K.H.C.; Liu, Z.; Zhang, S.; Cantrell, C.L.; Zhang, J., Bioactivity-guided fractionation and GC/MS fingerprinting of Amgelica sinensis and Angelica archangelica root components for antifungal and mosquito deterrent activity, J. Agric. Food Chem., 57(2), 2009, 464-470.) NIST Spectra nist ri
      1177 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 40 min; CAS no: 1461274; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Ravaomanarivo, H.; Smadja, J., Comparative analysis by gas chromatography?mass spectrometry of the essential oils from bark and leaves of Cedrelopsis grevei Baill, an aromatic and medicinal plant from Madagascar, J. Chromatogr. A, 1029, 2004, 279-282.) NIST Spectra nist ri
    • Retention Index (Linear):

      1032 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>210C =>40C/min =>240C (4min); CAS no: 1461274; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836.) NIST Spectra nist ri
      1200 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(8min) =>3C/min =>180C(5min) => 40C/min =>250C; CAS no: 1461274; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bisio, A.; Ciarallo, G.; Romussi, G.; Fontana, N.; Mascolo, N.; Capasso, R.; Biscardi, D., Chemical Composition of Essential Oils from some Salvia species, Phytother. Res., 12, 1998, s117-s120.) NIST Spectra nist ri

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

Density: 0.8┬▒0.1 g/cm3
Boiling Point: 175.4┬▒20.0 °C at 760 mmHg
Vapour Pressure: 1.5┬▒0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.5┬▒0.8 kJ/mol
Flash Point: 45.3┬▒16.6 °C
Index of Refraction: 1.468
Molar Refractivity: 45.4┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1306.66
ACD/KOC (pH 5.5): 5917.62
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1306.66
ACD/KOC (pH 7.4): 5917.62
Polar Surface Area: 0 Å2
Polarizability: 18.0┬▒0.5 10-24cm3
Surface Tension: 25.9┬▒3.0 dyne/cm
Molar Volume: 163.3┬▒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) = 4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 167.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -40.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.59 (Mean VP of Antoine & Grain methods)
 BP (exp database): 176 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.9
 log Kow used: 4.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 44.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.80E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.500E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.83 (KowWin est)
 Log Kaw used: 1.191 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.639
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6827
 Biowin2 (Non-Linear Model) : 0.7454
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
 Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3978
 Biowin6 (MITI Non-Linear Model): 0.3312
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1358
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5696
 BioHC Half-Life (days) : 3.7120

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 193 Pa (1.45 mm Hg)
 Log Koa (Koawin est ): 3.639
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.55E-008 
 Octanol/air (Koa) model: 1.07E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.6E-007 
 Mackay model : 1.24E-006 
 Octanol/air (Koa) model: 8.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 145.2177 E-12 cm3/molecule-sec
 Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.884 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
 Half-Life = 0.026 Days (at 7E11 mol/cm3)
 Half-Life = 37.336 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1324
 Log Koc: 3.122 

 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 = 3.017 (BCF = 1040)
 log Kow used: 4.83 (estimated)

 Volatilization from Water:
 Henry LC: 0.38 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.193 hours
 Half-Life from Model Lake : 110.9 hours (4.62 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.53 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 44.10 percent
 Total to Air: 55.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.224 0.46 1000 
 Water 28.8 360 1000 
 Soil 48.3 720 1000 
 Sediment 22.8 3.24e+003 0 
 Persistence Time: 211 hr




 

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