ChemSpider 2D Image | Dimethyl methylmalonate | C6H10O4

Dimethyl methylmalonate

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID62321

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

Dimethyl methylmalonate [ACD/IUPAC Name]
dimethyl methylpropanedioate
Dimethyl-methylmalonat [German] [ACD/IUPAC Name]
Malonic acid, methyl-, dimethyl ester (8CI)
Méthylmalonate de diméthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-methyl-, dimethyl ester [ACD/Index Name]
Propanedioic acid, methyl-, dimethyl ester
210-173-6 [EINECS]
609-02-9 [RN]
C-Imidazo[1,2-a]pyrimidin-2-yl-methylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

340286_ALDRICH [DBID]
NSC 143779 [DBID]
NSC143779 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      888 (estimated with error: 47) NIST Spectra mainlib_152560, replib_282482, replib_332954
    • Retention Index (Linear):

      960.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 609029; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 173.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 76.1±0.0 °C
Index of Refraction: 1.409
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 36.90
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 36.90
Polar Surface Area: 53 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 134.9±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -106.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  174 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.111e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1835e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.034E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -4.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1566  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9154
   Biowin6 (MITI Non-Linear Model):   0.9592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7752
 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):  156 Pa (1.17 mm Hg)
  Log Koa (Koawin est  ): 4.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  2.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-007 
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  1.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7889 E-12 cm3/molecule-sec
      Half-Life =    13.558 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-006 (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 :  9.256E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.667  days   
  Kb Half-Life at pH 7:       2.373  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1279  hours   (53.28 days)
    Half-Life from Model Lake : 1.405E+004  hours   (585.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.95            325          1000       
   Water     42.2            360          1000       
   Soil      52.7            720          1000       
   Sediment  0.0788          3.24e+003    0          
     Persistence Time: 427 hr




                    

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