ChemSpider 2D Image | 4-Methyl-3-oxopentanoic acid | C6H10O3

4-Methyl-3-oxopentanoic acid

  • Molecular FormulaC6H10O3
  • Average mass130.142 Da
  • Monoisotopic mass130.062988 Da
  • ChemSpider ID389038

More details:






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

4-Methyl-3-oxopentanoic acid [ACD/IUPAC Name]
4-Methyl-3-oxopentansäure [German] [ACD/IUPAC Name]
Acide 4-méthyl-3-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-methyl-3-oxo- [ACD/Index Name]
??-Ketoisocaprons??ure
3-Oxo-4-methylpentanoate
3-Oxo-4-methylpentanoic acid
5650-76-0 [RN]
β-Ketoisocaproate
β-Ketoisocaproic acid
More...

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

C03467 [DBID]
  • Miscellaneous
    • Chemical Class:

      A branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. ChEBI CHEBI:29024

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

Density: 1.1±0.1 g/cm3
Boiling Point: 236.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.1±6.0 kJ/mol
Flash Point: 111.0±19.1 °C
Index of Refraction: 1.438
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 119.7±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.044  (Modified Grain method)
    Subcooled liquid VP: 0.0622 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):  2.627e+005
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8165e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -7.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7651
   Biowin2 (Non-Linear Model)     :   0.7943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2537  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6234
   Biowin6 (MITI Non-Linear Model):   0.7512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3320
 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):  8.29 Pa (0.0622 mm Hg)
  Log Koa (Koawin est  ): 7.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-007 
       Octanol/air (Koa) model:  7.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-005 
       Mackay model           :  2.89E-005 
       Octanol/air (Koa) model:  0.000629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5612 E-12 cm3/molecule-sec
      Half-Life =     3.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-005 (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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+006  hours   (4.288E+004 days)
    Half-Life from Model Lake : 1.123E+007  hours   (4.678E+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       0.0227          72.1         1000       
   Water     34.1            208          1000       
   Soil      65.8            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr




                    

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