ChemSpider 2D Image | 1-Carbomethoxy-3-cyclohexene | C8H12O2

1-Carbomethoxy-3-cyclohexene

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID87518

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Carbomethoxy-3-cyclohexene
229-376-6 [EINECS]
3-Cyclohexène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, methyl ester [ACD/Index Name]
6493-77-2 [RN]
L6UTJ DVO1 [WLN]
Methyl 1,2,3,6-tetrahydrobenzoate
Methyl 3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Methyl 3-cyclohexenecarboxylate
Methyl cyclohex-3-ene-1-carboxylate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-28337 [DBID]
NSC93912 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 174.9±19.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 49.4±9.0 °C
Index of Refraction: 1.469
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.15
ACD/KOC (pH 5.5): 231.98
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.15
ACD/KOC (pH 7.4): 231.98
Polar Surface Area: 26 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 137.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  706.2
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2512.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -1.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7232
   Biowin6 (MITI Non-Linear Model):   0.8294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4607
 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):  105 Pa (0.791 mm Hg)
  Log Koa (Koawin est  ): 4.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-008 
       Octanol/air (Koa) model:  5.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-006 
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  4.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2381 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.169 (BCF = 14.77)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.71  hours
    Half-Life from Model Lake :        358  hours   (14.92 days)

 Removal In Wastewater Treatment:
    Total removal:               4.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           1.04         1000       
   Water     27              360          1000       
   Soil      72.7            720          1000       
   Sediment  0.169           3.24e+003    0          
     Persistence Time: 415 hr

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