ChemSpider 2D Image | Diethyl 3-methyl-1,1-cyclobutanedicarboxylate | C11H18O4

Diethyl 3-methyl-1,1-cyclobutanedicarboxylate

  • Molecular FormulaC11H18O4
  • Average mass214.258 Da
  • Monoisotopic mass214.120514 Da
  • ChemSpider ID250633

More details:

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

1,1-Cyclobutanedicarboxylic acid, 3-methyl-, diethyl ester [ACD/Index Name]
3-Méthyl-1,1-cyclobutanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 3-methyl-1,1-cyclobutanedicarboxylate [ACD/IUPAC Name]
Diethyl-3-methyl-1,1-cyclobutandicarboxylat [German] [ACD/IUPAC Name]
1,1-Cyclobutanedicarboxylic acid, 3-methyl-, 1,1-diethyl ester
1,1-diethyl 3-methylcyclobutane-1,1-dicarboxylate
20939-62-2 [RN]
21054-65-9 [RN]
3-methyl-1,1-cyclobutanedicarboxylic acid 1,1-diethyl ester
3-Methyl-cyclobutane-1,1-dicarboxylic acid diethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC140252 [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: 237.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 105.1±18.2 °C
    Index of Refraction: 1.461
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.71
    ACD/KOC (pH 5.5): 384.85
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.71
    ACD/KOC (pH 7.4): 384.85
    Polar Surface Area: 53 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 197.6±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0623  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  238.8
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  843.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.355E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8100
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7940  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9818
   Biowin6 (MITI Non-Linear Model):   0.9475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4582
 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):  7.88 Pa (0.0591 mm Hg)
  Log Koa (Koawin est  ): 6.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-007 
       Octanol/air (Koa) model:  2.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.05E-005 
       Octanol/air (Koa) model:  0.000173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1038 E-12 cm3/molecule-sec
      Half-Life =     2.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.75
      Log Koc:  1.762 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.268E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.371  days   
  Kb Half-Life at pH 7:     353.714  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.274 (BCF = 18.78)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        850  hours   (35.42 days)
    Half-Life from Model Lake :       9396  hours   (391.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.59            50.3         1000       
   Water     25.5            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 487 hr

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