ChemSpider 2D Image | Dimethyl dimethylmalonate | C7H12O4

Dimethyl dimethylmalonate

  • Molecular FormulaC7H12O4
  • Average mass160.168 Da
  • Monoisotopic mass160.073563 Da
  • ChemSpider ID122266

More details:

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

6065-54-9 [RN]
dimethyl 2,2-dimethylmalonate
Dimethyl 2,2-dimethyl-malonate
Dimethyl dimethylmalonate [ACD/IUPAC Name]
Dimethyl-dimethylmalonat [German] [ACD/IUPAC Name]
Diméthylmalonate de diméthyle [French] [ACD/IUPAC Name]
dimethylmalonic acid dimethyl ester
Dimethylpropanedioic acid dimethyl ester
MFCD09833516 [MDL number]
Propanedioic acid, 2,2-dimethyl-, dimethyl ester [ACD/Index Name]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 168.6±8.0 °C at 760 mmHg
    Vapour Pressure: 1.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.5±3.0 kJ/mol
    Flash Point: 71.6±16.9 °C
    Index of Refraction: 1.417
    Molar Refractivity: 38.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.03
    ACD/KOC (pH 5.5): 77.03
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.03
    ACD/KOC (pH 7.4): 77.03
    Polar Surface Area: 53 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 30.5±3.0 dyne/cm
    Molar Volume: 151.1±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) =  0.78
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  144.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -88.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.25  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.46e+004
           log Kow used: 0.78 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  55318 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.36E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.578E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.78  (KowWin est)
      Log Kaw used:  -4.522  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.302
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8357
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9135  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9211  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9924
       Biowin6 (MITI Non-Linear Model):   0.9634
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5273
     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):  641 Pa (4.81 mm Hg)
      Log Koa (Koawin est  ): 5.302
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.68E-009 
           Octanol/air (Koa) model:  4.92E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.69E-007 
           Mackay model           :  3.74E-007 
           Octanol/air (Koa) model:  3.94E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.7698 E-12 cm3/molecule-sec
          Half-Life =    13.895 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.72E-007 (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 :  1.237E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.775  years  
      Kb Half-Life at pH 7:      17.753  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.78 (estimated)
     Volatilization from Water:
        Henry LC:  7.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1008  hours   (42 days)
        Half-Life from Model Lake :  1.11E+004  hours   (462.6 days)
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       5.33            334          1000       
       Water     41              360          1000       
       Soil      53.5            720          1000       
       Sediment  0.0794          3.24e+003    0          
         Persistence Time: 424 hr

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