ChemSpider 2D Image | Methyl 2,2-dimethylcyclopropanecarboxylate | C7H12O2

Methyl 2,2-dimethylcyclopropanecarboxylate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID10428324

More details:






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

2,2-Diméthylcyclopropanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-, methyl ester [ACD/Index Name]
Methyl 2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
Methyl-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
(+)-Methyl 2,2-dimethylcyclopropanecarboxylate
172419-34-0 [RN]
89312-78-7 [RN]
932-58-1 [RN]
Cyclopropanecarboxylic acid, 2,2-dimethyl-, methyl ester, (+)- (9CI)
Methyl 2,2-dimethylcyclopropane-1-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 134.7±8.0 °C at 760 mmHg
Vapour Pressure: 8.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 30.8±6.0 °C
Index of Refraction: 1.441
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.11
ACD/KOC (pH 5.5): 243.11
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.11
ACD/KOC (pH 7.4): 243.11
Polar Surface Area: 26 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 129.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1691
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-004  atm-m3/mole
   Group Method:   9.96E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.387E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -2.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6768
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8440  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7756
   Biowin6 (MITI Non-Linear Model):   0.8625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3544
 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):  1.03E+003 Pa (7.76 mm Hg)
  Log Koa (Koawin est  ): 4.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-009 
       Octanol/air (Koa) model:  2.74E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-007 
       Mackay model           :  2.32E-007 
       Octanol/air (Koa) model:  2.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5986 E-12 cm3/molecule-sec
      Half-Life =    17.868 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.35
      Log Koc:  1.482 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.271E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.728  years  
  Kb Half-Life at pH 7:      17.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.779 (BCF = 0.1664)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7.81  hours
    Half-Life from Model Lake :      180.1  hours   (7.505 days)

 Removal In Wastewater Treatment:
    Total removal:               7.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                4.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.8            429          1000       
   Water     28.4            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 375 hr




                    

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