LMO C10H16O structure

Flashcard maker : Joel Boykin

Molecular Formula C10H16O
Average mass 152.233 Da
Density 1.0±0.1 g/cm3
Boiling Point 198.1±9.0 °C at 760 mmHg
Flash Point 65.6±0.0 °C
Molar Refractivity 45.3±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 31.0±3.0 dyne/cm
Molar Volume 156.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1031 (estimated with error: 68) NIST Spectra mainlib_141141, mainlib_158277, mainlib_141140, mainlib_158094, replib_188093
      1119 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; CAS no: 1195922; Active phase: BP-1; Data type: Kovats RI; Authors: MacLeod, A.J.; MacLeod, G.; Subramanian, G., Volatile aroma constituents of orange, Phytochemistry, 27(7), 1988, 2185-2188.) NIST Spectra nist ri
      1148 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6.145 m; Column type: Packed; Start T: 160 C; CAS no: 1195922; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Hedin, P.A.; Thompson, A.C.; Gueldner, R.C., Application of a Sequential Reduction Regimen to Fractionation of Essential Oils, Anal. Chem., 44(7), 1972, 1254-1257.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1128.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min)=>10C/min =>240C=>20C/min=>280C(10min); CAS no: 1195922; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ucar, G.; Balaban, M.; Usta, M., Volatile needle and wood extract or oriental spruce Picea orientalis (L.) link, Flavour Fragr. J., 18, 2003, 368-375.) NIST Spectra nist ri
      1133 (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: 5 K/min; Start T: 40 C; End T: 250 C; Start time: 15 min; CAS no: 1195922; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Jaramillo, B.E.; Martinez, J.R., Comparacion de la composicion quimica y de la actividad antioxidante in vitro de los metabolitos secundarios volatiles de plantas de la familia verbenaceae, Rev. Acad. Colomb. Cienc. Exactas Fis. Nat., 27(105), 2003, 579-597., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.39 mm; Column length: 25 m; Column type: Capillary; CAS no: 1195922; Active phase: CP Sil 5 CB; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Son, P.T.; Giang, P.M.; Kaul, V.K., Constituents of the essential oil from the fruits of Zanthoxylum rhetsoides Drake from Vietnam and from the aerial parts of Zanthoxylum alatum Roxb. from India, Flavour Fragr. J., 14, 1999, 225-229.) NIST Spectra nist ri
      1122 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; CAS no: 1195922; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G 60-80mesh DMCS; Data type: Normal alkane RI; Authors: Swigar, A.A.; Silverstein, R.M., Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1195922; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28.) NIST Spectra nist ri
      1119 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; CAS no: 1195922; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G 60-80mesh DMCS; Data type: Normal alkane RI; Authors: Swigar, A.A.; Silverstein, R.M., Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130.) NIST Spectra nist ri
      1132 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 2 min; Start time: 0.5 min; CAS no: 1195922; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ozel, M.Z.; Gogus, F.; Hamilton, J.F.; Lewis, A.C., Analysis of volatile components from Ziziphora taurica subsp. taurica by steam distillation, superheated-water extraction, and direct thermal desorption with GC*GC-TOFMS, Anal. Bioanal. Chem., 382, 2005, 115-119.) NIST Spectra nist ri
      1149 (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: 6 K/min; Start T: 40 C; End T: 260 C; End time: 1 min; Start time: 4.6 min; CAS no: 1195922; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jurgens, A.; Dotterl, S., Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species, American Journal of Botany, 91(12), 2004, 1969-1980.) NIST Spectra nist ri
      1450 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.66 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 60 C; End T: 170 C; Start time: 40 min; CAS no: 1195922; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C.; Light, D.M., Tomato leaf volatile aroma components, J. Agric. Food Chem., 35(6), 1987, 1039-1042.) NIST Spectra nist ri
    • Retention Index (Linear):

      1139 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 2 min; Start time: 8 min; CAS no: 1195922; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Alonzo, G.; Saiano, F.; Tusa, N.; del Bosco, S.F., Analysis of volatile compounds released from embryogenic cultures and somatic embryos of sweet oranges by head space SPME, Plant Cell Tissue Organ Cult., 66(1), 2001, 31-34.) NIST Spectra nist ri
      1120 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; CAS no: 1195922; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lota, M.-L.; Serra, D.R.; Jacquemond, C.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of sour orange, Flavour Fragr. J., 16, 2001, 89-96.) NIST Spectra nist ri
      1136 (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: 220 C; Start time: 10 min; CAS no: 1195922; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Tebano, M.; Cioni, P.L., Volatiles emission patterns of different plant organs and pollen of Citrus limon, Anal. Chim. Acta., 589, 2007, 120-124.) NIST Spectra nist ri
      1138 (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: 2 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; CAS no: 1195922; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Seo, W.H.; Baek, H.H., Identification of characteristic aroma-active compounds from water dropword (Oenanthe javanica DC.), J. Agric. Food Chem., 53, 2005, 6766-6770.) NIST Spectra nist ri
      1133 (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: 35 C; End T: 250 C; End time: 40 min; Start time: 15 min; CAS no: 1195922; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Stashenko, E.E.; Jaramillo, B.E.; Martinez, J.R., Comparison of different extraction methods for the analysis of volatile secondary metabolites of Lippia alba (Mill.) N.E. Brown, grown in Colombia, and evaluation of its in vitro antioxidant activity, J. Chromatogr. A, 1025, 2004, 93-103.) NIST Spectra nist ri
      1116 (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: 250 C; End time: 5 min; Start time: 2 min; CAS no: 1195922; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shang, C.; Hu, Y.; Deng, C.; Hu, K., Rapid determination of volatile constituents of Michelia alba flowers by gas chromatography-mass spectrometry with solid-phase microextraction, J. Chromatogr. A, 942, 2002, 283-288.) NIST Spectra nist ri
      1451 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; CAS no: 1195922; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lota, M.-L.; Serra, D.R.; Jacquemond, C.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of sour orange, Flavour Fragr. J., 16, 2001, 89-96.) NIST Spectra nist ri
      1542 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 50 C; End T: 225 C; End time: 80 min; CAS no: 1195922; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Ho, C.-T., Gas chromatographic analysis of volatile components of ginger oil (Zingiber officinale Roscoe) extracted with liquid carbon dioxide, J. Agric. Food Chem., 36, 1988, 322-328.) 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: 198.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.491
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.26
ACD/KOC (pH 5.5): 516.13
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.26
ACD/KOC (pH 7.4): 516.13
Polar Surface Area: 13 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 156.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.43
 Log Kow (Exper. database match) = 3.20
 Exper. Ref: Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 175.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.59 (Mean VP of Antoine & Grain methods)
 BP (exp database): 113.5 @ 50 mm Hg deg C
 VP (exp database): 6.23E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 137.2
 log Kow used: 3.20 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 392.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.50E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.321E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (exp database)
 Log Kaw used: -1.735 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.935
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1438
 Biowin2 (Non-Linear Model) : 0.0133
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6420 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4649 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4256
 Biowin6 (MITI Non-Linear Model): 0.2629
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3427
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 83.1 Pa (0.623 mm Hg)
 Log Koa (Koawin est ): 4.935
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.61E-008 
 Octanol/air (Koa) model: 2.11E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-006 
 Mackay model : 2.89E-006 
 Octanol/air (Koa) model: 1.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 62.8129 E-12 cm3/molecule-sec
 Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.043 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 2.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 120.2
 Log Koc: 2.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 5.742E+000 L/mol-sec
 Ka Half-Life at pH 7: 13.970 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.764 (BCF = 58.08)
 log Kow used: 3.20 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00045 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.864 hours
 Half-Life from Model Lake : 134.7 hours (5.613 days)

 Removal In Wastewater Treatment:
 Total removal: 22.77 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 7.00 percent
 Total to Air: 15.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.364 3.47 1000 
 Water 13.5 900 1000 
 Soil 85.6 1.8e+003 1000 
 Sediment 0.485 8.1e+003 0 
 Persistence Time: 750 hr




 

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