ChemSpider 2D Image | Methyl cyclobutanecarboxylate | C6H10O2

Methyl cyclobutanecarboxylate

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID120361

More details:

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

765-85-5 [RN]
Cyclobutanecarboxylate de méthyle [French] [ACD/IUPAC Name]
cyclobutanecarboxylic acid methyl ester
Cyclobutanecarboxylic acid, methyl ester [ACD/Index Name]
Methyl cyclobutanecarboxylate [ACD/IUPAC Name]
Methyl-cyclobutancarboxylat [German] [ACD/IUPAC Name]
MFCD00095142 [MDL number]
[765-85-5] [RN]
811450-26-7 [RN]
Cyclobutanecarboxylicacid, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00400381 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 138.7±8.0 °C at 760 mmHg
    Vapour Pressure: 6.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.1±0.0 kJ/mol
    Flash Point: 30.1±6.0 °C
    Index of Refraction: 1.454
    Molar Refractivity: 29.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.69
    ACD/KOC (pH 5.5): 135.60
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.69
    ACD/KOC (pH 7.4): 135.60
    Polar Surface Area: 26 Å2
    Polarizability: 11.7±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 108.6±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4022
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10968 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:   5.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.791
      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)    :   0.7883
   Biowin6 (MITI Non-Linear Model):   0.9069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6078
 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):  1.14E+003 Pa (8.54 mm Hg)
  Log Koa (Koawin est  ): 3.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-009 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.52E-008 
       Mackay model           :  2.11E-007 
       Octanol/air (Koa) model:  1.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6593 E-12 cm3/molecule-sec
      Half-Life =     6.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.53E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.79
      Log Koc:  1.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.201E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.816  days   
  Kb Half-Life at pH 7:       1.829  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.579 (BCF = 3.79)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.75  hours
    Half-Life from Model Lake :      217.7  hours   (9.072 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                3.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.91            155          1000       
   Water     34.4            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 352 hr

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