ChemSpider 2D Image | Methyl 2,2-dimethyl-3-oxopropanoate | C6H10O3

Methyl 2,2-dimethyl-3-oxopropanoate

  • Molecular FormulaC6H10O3
  • Average mass130.142 Da
  • Monoisotopic mass130.062988 Da
  • ChemSpider ID9312307

More details:

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

13865-20-8 [RN]
2,2-Diméthyl-3-oxopropanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2,2-dimethyl-3-oxopropanoate [ACD/IUPAC Name]
Methyl-2,2-dimethyl-3-oxopropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-3-oxo-, methyl ester [ACD/Index Name]
AGN-PC-0NGHUC
AKOS016013904
CTK0F2998
DS-5566
Methyl 2,2-dimethyl-3-oxo-propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 151.7±23.0 °C at 760 mmHg
    Vapour Pressure: 3.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.9±3.0 kJ/mol
    Flash Point: 49.4±22.7 °C
    Index of Refraction: 1.409
    Molar Refractivity: 31.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 2.83
    ACD/KOC (pH 5.5): 73.24
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.83
    ACD/KOC (pH 7.4): 73.24
    Polar Surface Area: 43 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 29.6±3.0 dyne/cm
    Molar Volume: 128.4±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.663e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1953e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.559E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -4.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9605
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8620  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1489
   Biowin6 (MITI Non-Linear Model):   0.9881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5576
 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):  304 Pa (2.28 mm Hg)
  Log Koa (Koawin est  ): 5.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-009 
       Octanol/air (Koa) model:  3.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-007 
       Mackay model           :  7.89E-007 
       Octanol/air (Koa) model:  3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0383 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.836
      Log Koc:  0.264 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2345  hours   (97.7 days)
    Half-Life from Model Lake : 2.567E+004  hours   (1070 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            11.6         1000       
   Water     45.6            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0847          3.24e+003    0          
     Persistence Time: 371 hr

    Click to predict properties on the Chemicalize site


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