Methyl 4-methyl-3-cyclohexene-1-carboxylate C9H14O2 structure

Flashcard maker : Karen Combs

C9H14O2 structure
Molecular Formula C9H14O2
Average mass 154.206 Da
Density 1.0±0.1 g/cm3
Boiling Point 192.8±19.0 °C at 760 mmHg
Flash Point 60.7±9.0 °C
Molar Refractivity 42.9±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 31.6±3.0 dyne/cm
Molar Volume 155.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

  • Miscellaneous
    • Safety:

      TBC SynQuest 2423-1-13
  • Gas Chromatography
    • Retention Index (Kovats):

      1119 (estimated with error: 47) NIST Spectra mainlib_32525, replib_191029

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

Density: 1.0±0.1 g/cm3
Boiling Point: 192.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 60.7±9.0 °C
Index of Refraction: 1.465
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.37
ACD/KOC (pH 5.5): 1041.51
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.37
ACD/KOC (pH 7.4): 1041.51
Polar Surface Area: 26 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 155.3±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) = 2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 200.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -7.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.349 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 209.3
 log Kow used: 2.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1319.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.39E-004 atm-m3/mole
 Group Method: 4.55E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.383E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.97 (KowWin est)
 Log Kaw used: -1.746 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.716
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8483
 Biowin2 (Non-Linear Model) : 0.9926
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9986 (weeks )
 Biowin4 (Primary Survey Model) : 3.8542 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6757
 Biowin6 (MITI Non-Linear Model): 0.7627
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4547
 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): 42.5 Pa (0.319 mm Hg)
 Log Koa (Koawin est ): 4.716
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.05E-008 
 Octanol/air (Koa) model: 1.28E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.55E-006 
 Mackay model : 5.64E-006 
 Octanol/air (Koa) model: 1.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 91.8741 E-12 cm3/molecule-sec
 Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.397 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 4.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 125.6
 Log Koc: 2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.849E-003 L/mol-sec
 Kb Half-Life at pH 8: 11.877 years 
 Kb Half-Life at pH 7: 118.766 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.591 (BCF = 38.97)
 log Kow used: 2.97 (estimated)

 Volatilization from Water:
 Henry LC: 4.55E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 17.25 hours
 Half-Life from Model Lake : 292.3 hours (12.18 days)

 Removal In Wastewater Treatment:
 Total removal: 7.67 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.25 percent
 Total to Air: 2.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0656 0.52 1000 
 Water 23.8 360 1000 
 Soil 75.8 720 1000 
 Sediment 0.376 3.24e+003 0 
 Persistence Time: 434 hr




 

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