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ChemSpider 2D Image | 4-Oxobutanoate | C4H5O3

4-Oxobutanoate

  • Molecular FormulaC4H5O3
  • Average mass101.081 Da
  • Monoisotopic mass101.024422 Da
  • ChemSpider ID7822211

  • Charge - Charge

More details:

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

3-Formylpropanoate
4-Oxobutanoat [German] [ACD/IUPAC Name]
4-Oxobutanoate [ACD/IUPAC Name]
4-Oxobutanoate [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-, ion(1-) [ACD/Index Name]
β-Formylpropionate
succinate semialdehyde
succinyl semialdehyde*succ-S-ald*succinic semialdehyde

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

c0311 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 248.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 118.4±19.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.99
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.12  (Modified Grain method)
    Subcooled liquid VP: 0.134 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):  6.544e+005
       log Kow used: -0.42 (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:   8.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.463E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.142
      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)    :   1.0998
   Biowin6 (MITI Non-Linear Model):   0.9868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1974
 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):  17.9 Pa (0.134 mm Hg)
  Log Koa (Koawin est  ): 7.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  3.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-006 
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  0.000272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8735 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.136E+006  hours   (2.973E+005 days)
    Half-Life from Model Lake : 7.785E+007  hours   (3.244E+006 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       0.00291         10.3         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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