ChemSpider 2D Image | 2-Methyl-3-oxopropanoic acid | C4H6O3

2-Methyl-3-oxopropanoic acid

  • Molecular FormulaC4H6O3
  • Average mass102.089 Da
  • Monoisotopic mass102.031693 Da
  • ChemSpider ID290

More details:






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

2-Methyl-3-oxopropanoic acid [ACD/IUPAC Name] [Wiki]
2-Methyl-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 2-méthyl-3-oxopropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-3-oxo- [ACD/Index Name]
2-メチル-3-オキソプロパン酸 [Japanese]
6236-08-4 [RN]
Methylmalonate semialdehyde

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

C00349 [DBID]
CHEBI:16256 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 216.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 49.9±6.0 kJ/mol
Flash Point: 99.0±19.1 °C
Index of Refraction: 1.427
Molar Refractivity: 22.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 86.9±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.226  (Modified Grain method)
    Subcooled liquid VP: 0.24 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):  7.562e+005
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0563
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3605  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2827  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9507
   Biowin6 (MITI Non-Linear Model):   0.9670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9000
 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):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 7.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  2.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  0.000232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9016 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.829E+005  hours   (3.679E+004 days)
    Half-Life from Model Lake : 9.632E+006  hours   (4.013E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0233          11.2         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 385 hr




                    

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