ChemSpider 2D Image | alpha-Ketoisovaleric acid | C5H8O3

α-Ketoisovaleric acid

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID48

More details:






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

α-Ketoisovaleric acid
212-065-4 [EINECS]
2-Ketoisovaleric acid
2-Oxo-3-methylbutanoic acid
2-Oxo-3-methylbutyric acid
3-Methyl-2-oxobutanoic acid [ACD/IUPAC Name]
3-Methyl-2-oxo-butanoic Acid
3-Methyl-2-oxobutansäure [German] [ACD/IUPAC Name]
3-methyl-2-oxo-Butyric acid
Acide 3-méthyl-2-oxobutanoïque [French] [ACD/IUPAC Name]
More...

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

bmse000101 [DBID]
C00141 [DBID]
CHEBI:16530 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 170.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.7 mmHg at 25°C
Enthalpy of Vaporization: 44.8±6.0 kJ/mol
Flash Point: 71.0±15.2 °C
Index of Refraction: 1.432
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 103.2±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):  214.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  170.5 deg C
    Subcooled liquid VP: 1.39 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):  4.968e+005
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4943e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.721E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -6.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7650
   Biowin2 (Non-Linear Model)     :   0.8811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3072  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4980
   Biowin6 (MITI Non-Linear Model):   0.5615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6979
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  185 Pa (1.39 mm Hg)
  Log Koa (Koawin est  ): 6.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-008 
       Octanol/air (Koa) model:  7.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  5.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0358 E-12 cm3/molecule-sec
      Half-Life =     3.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-007 (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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+005  hours   (6846 days)
    Half-Life from Model Lake : 1.792E+006  hours   (7.469E+004 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       0.133           84.6         1000       
   Water     34.4            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 384 hr




                    

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