ChemSpider 2D Image | 1-Methyl 2,2-dimethylpropanedioate | C6H10O4

1-Methyl 2,2-dimethylpropanedioate

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID15765829

More details:

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

13051-21-3 [RN]
1-Methyl 2,2-dimethylpropanedioate
3-Methoxy-2,2-dimethyl-3-oxopropanoic acid [ACD/IUPAC Name]
3-Methoxy-2,2-dimethyl-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 3-méthoxy-2,2-diméthyl-3-oxopropanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, 2,2-dimethyl-, monomethyl ester [ACD/Index Name]
[13051-21-3] [RN]
2,2-dimethylmalonic acid monomethyl ester
2,2-dimethyl-malonic acid monomethyl ester
2,2-dimethylmalonicacidmonomethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 233.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±6.0 kJ/mol
    Flash Point: 94.0±16.1 °C
    Index of Refraction: 1.440
    Molar Refractivity: 33.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 125.7±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0454  (Modified Grain method)
    Subcooled liquid VP: 0.0679 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.347e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2595e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7409
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1689  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8711
   Biowin6 (MITI Non-Linear Model):   0.9125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6218
 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):  9.05 Pa (0.0679 mm Hg)
  Log Koa (Koawin est  ): 7.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-007 
       Octanol/air (Koa) model:  8.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.65E-005 
       Octanol/air (Koa) model:  0.00066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0722 E-12 cm3/molecule-sec
      Half-Life =     9.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   119.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.077E+005  hours   (1.282E+004 days)
    Half-Life from Model Lake : 3.357E+006  hours   (1.399E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.053           239          1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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