ChemSpider 2D Image | 2-Oxobutyric acid | C4H6O3

2-Oxobutyric acid

  • Molecular FormulaC4H6O3
  • Average mass102.089 Da
  • Monoisotopic mass102.031693 Da
  • ChemSpider ID57

More details:

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

2-Oxobutanoic acid [ACD/IUPAC Name]
2-Oxobutansäure [German] [ACD/IUPAC Name]
2-oxo-Butyric acid
2-Oxobutyric acid
Acide 2-oxobutanoïque [French] [ACD/IUPAC Name]
a-ketobutyric acid
a-keto-n-butyric acid
a-Oxobutyric acid
a-oxo-n-butyric acid
Butanoic acid, 2-oxo- [ACD/Index Name]

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

75820_FLUKA [DBID]
bmse000325 [DBID]
C00109 [DBID]
CHEBI:30831 [DBID]
FEMA No. 3723 [DBID]
LMFA01060002 [DBID]
MFCD00004164 [DBID]
NSC 60533 [DBID]
NSC60533 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 177.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.7±6.0 kJ/mol
Flash Point: 65.0±15.2 °C
Index of Refraction: 1.427
Molar Refractivity: 22.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -3.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.29
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: 40.8±3.0 dyne/cm
Molar Volume: 86.3±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.2  (Modified Grain method)
    MP  (exp database):  33 deg C
    Subcooled liquid VP: 0.235 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):  1e+006
       log Kow used: -0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3129e+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 :   2.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.687E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7716
   Biowin2 (Non-Linear Model)     :   0.9004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3382  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6394
   Biowin6 (MITI Non-Linear Model):   0.7617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  31.3 Pa (0.235 mm Hg)
  Log Koa (Koawin est  ): 6.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-008 
       Octanol/air (Koa) model:  3.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-006 
       Mackay model           :  7.66E-006 
       Octanol/air (Koa) model:  2.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7509 E-12 cm3/molecule-sec
      Half-Life =     6.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.56E-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: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+005  hours   (8529 days)
    Half-Life from Model Lake : 2.233E+006  hours   (9.305E+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       0.101           147          1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 385 hr


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