ChemSpider 2D Image | Methyl 2-methylcyclopropanecarboxylate | C6H10O2

Methyl 2-methylcyclopropanecarboxylate

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID473604

More details:

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

2-Methylcyclopropane-1-carboxylic acid methyl ester
2-Méthylcyclopropanecarboxylate de méthyle [French] [ACD/IUPAC Name]
71441-77-5 [RN]
Cyclopropanecarboxylic acid, 2-methyl-, methyl ester [ACD/Index Name]
methyl 2-methylcyclopropane-1-carboxylate
Methyl 2-methylcyclopropanecarboxylate [ACD/IUPAC Name]
Methyl-2-methylcyclopropancarboxylat [German] [ACD/IUPAC Name]
MFCD12024933 [MDL number]
CYCLOPROPANECARBOXYLIC ACID, 2-METHYL-, METHYL ESTER, TRANS-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 131.1±8.0 °C at 760 mmHg
Vapour Pressure: 9.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 26.1±6.0 °C
Index of Refraction: 1.445
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.54
ACD/KOC (pH 5.5): 102.75
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.54
ACD/KOC (pH 7.4): 102.75
Polar Surface Area: 26 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 110.8±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4647
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7112.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   7.05E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.428E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7617
   Biowin6 (MITI Non-Linear Model):   0.8446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8077
 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):  1.69E+003 Pa (12.7 mm Hg)
  Log Koa (Koawin est  ): 3.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-009 
       Octanol/air (Koa) model:  1.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-008 
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  1.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4900 E-12 cm3/molecule-sec
      Half-Life =    21.827 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.43
      Log Koc:  1.310 

 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 = -1.128 (BCF = 0.07447)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.963  hours
    Half-Life from Model Lake :      198.3  hours   (8.261 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                3.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.1            524          1000       
   Water     34.6            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 346 hr

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