ChemSpider 2D Image | 3,4-Epoxycyclohexanecarboxylate methyl ester | C8H12O3

3,4-Epoxycyclohexanecarboxylate methyl ester

  • Molecular FormulaC8H12O3
  • Average mass156.179 Da
  • Monoisotopic mass156.078644 Da
  • ChemSpider ID11227215

More details:






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

3,4-Epoxycyclohexanecarboxylate methyl ester [Wiki]
7-Oxabicyclo[4.1.0]heptane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester [ACD/Index Name]
Methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate [ACD/IUPAC Name]
Methyl-7-oxabicyclo[4.1.0]heptan-3-carboxylat [German] [ACD/IUPAC Name]
[41088-52-2]
3,4-Epoxycyclohexane carboxylic acid, methyl ester
3,4-Epoxycyclohexanecarboxylic acid methyl ester
3,4-Epoxycyclohexanecarboxylic acid methyl ester (S-30)
41088-52-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 210.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 79.8±17.2 °C
Index of Refraction: 1.484
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 85.03
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 85.03
Polar Surface Area: 39 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 133.9±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.377  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7770
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-008  atm-m3/mole
   Group Method:   3.97E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.971E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -5.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5000
   Biowin2 (Non-Linear Model)     :   0.8086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9856  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6896
   Biowin6 (MITI Non-Linear Model):   0.6674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4294
 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):  46 Pa (0.345 mm Hg)
  Log Koa (Koawin est  ): 6.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-008 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-006 
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3755 E-12 cm3/molecule-sec
      Half-Life =     4.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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  

  Total Ka (acid-catalyzed) at 25 deg C :  1.281E+000  L/mol-sec
  Ka Half-Life at pH 7:      62.604  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.168 (BCF = 1.471)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.484E+004  hours   (618.5 days)
    Half-Life from Model Lake :  1.62E+005  hours   (6751 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.921           108          1000       
   Water     34.8            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 560 hr




                    

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