ChemSpider 2D Image | 4-Oxo-2-propylpentanoic acid | C8H14O3

4-Oxo-2-propylpentanoic acid

  • Molecular FormulaC8H14O3
  • Average mass158.195 Da
  • Monoisotopic mass158.094299 Da
  • ChemSpider ID2962072

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

2-n-Propyl-4-oxopentanoic acid
4-Oxo-2-propylpentanoic acid [ACD/IUPAC Name]
4-Oxo-2-propylpentansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-2-propylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-oxo-2-propyl- [ACD/Index Name]
(±)-2-n-propyl-4-oxo-pentanoic acid
4-KETOVALPROIC ACID
4-keto-vpa
4-KETO-VPA|4-OXO-2-PROPYLPENTANOIC ACID
4-Oxo-2-propyl-pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 275.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±6.0 kJ/mol
    Flash Point: 134.7±16.3 °C
    Index of Refraction: 1.445
    Molar Refractivity: 40.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.02
    ACD/LogD (pH 7.4): -1.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 152.7±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) =  0.91
    Log Kow (Exper. database match) =  1.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00461  (Modified Grain method)
    Subcooled liquid VP: 0.0104 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):  1.318e+004
       log Kow used: 1.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80121 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 :   1.14E-009  atm-m3/mole
   Group Method:   2.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.281E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (exp database)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.7216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1917  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6388
   Biowin6 (MITI Non-Linear Model):   0.7603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3839
 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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 8.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.00854 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1924 E-12 cm3/molecule-sec
      Half-Life =     0.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.31 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.081E+006  hours   (1.284E+005 days)
    Half-Life from Model Lake : 3.361E+007  hours   (1.401E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00514         22.9         1000       
   Water     31.5            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 632 hr

    Click to predict properties on the Chemicalize site


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