Methyl undecenate C12H22O2 structure

C12H22O2 structure
Molecular Formula C12H22O2
Average mass 198.302 Da
Density 0.9±0.1 g/cm3
Boiling Point 247.3±9.0 °C at 760 mmHg
Flash Point 99.3±14.5 °C
Molar Refractivity 59.1±0.3 cm3
Polarizability 23.4±0.5 10-24cm3
Surface Tension 29.2±3.0 dyne/cm
Molar Volume 225.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1371 (estimated with error: 47) NIST Spectra mainlib_22463, replib_36192, replib_233987, replib_333567
      1718 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 111819; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1396 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111819; 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
      1395 (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: 70 C; End T: 300 C; Start time: 5 min; CAS no: 111819; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 8, 1996, 455-462.) NIST Spectra nist ri
      1733 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 111819; 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
    • Retention Index (Linear):

      1397 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: -20C (5min) => 10C/min => 100C => 4C/min =>200C => 10C/min => 280C; CAS no: 111819; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G., Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization, J. Agric. Food Chem., 48, 2000, 1140-1149.) NIST Spectra nist ri
      1417.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 111819; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 247.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 99.3±14.5 °C
Index of Refraction: 1.438
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1236.05
ACD/KOC (pH 5.5): 5686.95
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1236.05
ACD/KOC (pH 7.4): 5686.95
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 225.2±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) = 4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0303 (Mean VP of Antoine & Grain methods)
 MP (exp database): -27.5 deg C
 BP (exp database): 248 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.709
 log Kow used: 4.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.5857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.67E-003 atm-m3/mole
 Group Method: 8.29E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.679E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.66 (KowWin est)
 Log Kaw used: -1.166 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.826
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8273
 Biowin2 (Non-Linear Model) : 0.9862
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9011 (weeks )
 Biowin4 (Primary Survey Model) : 3.7906 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8802
 Biowin6 (MITI Non-Linear Model): 0.9420
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9157
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.93 Pa (0.0295 mm Hg)
 Log Koa (Koawin est ): 5.826
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.63E-007 
 Octanol/air (Koa) model: 1.64E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.75E-005 
 Mackay model : 6.1E-005 
 Octanol/air (Koa) model: 1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.5008 E-12 cm3/molecule-sec
 Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.516 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): 4.43E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 860.1
 Log Koc: 2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
 Kb Half-Life at pH 8: 266.000 days 
 Kb Half-Life at pH 7: 7.283 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.886 (BCF = 76.84)
 log Kow used: 4.66 (estimated)

 Volatilization from Water:
 Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.432 hours
 Half-Life from Model Lake : 144.6 hours (6.025 days)

 Removal In Wastewater Treatment:
 Total removal: 69.55 percent
 Total biodegradation: 0.51 percent
 Total sludge adsorption: 59.63 percent
 Total to Air: 9.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.738 5.38 1000 
 Water 15 360 1000 
 Soil 76.1 720 1000 
 Sediment 8.18 3.24e+003 0 
 Persistence Time: 451 hr




 

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