ChemSpider 2D Image | ethyl ketovalerate | C7H12O3

ethyl ketovalerate

  • Molecular FormulaC7H12O3
  • Average mass144.168 Da
  • Monoisotopic mass144.078644 Da
  • ChemSpider ID110116

More details:

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

256-593-3 [EINECS]
2-Oxopentanoate d'éthyle [French] [ACD/IUPAC Name]
2-oxo-Pentaroic acid ethyl ester
50461-74-0 [RN]
Ethyl 2-oxopentanoate [ACD/IUPAC Name]
ethyl ketovalerate
Ethyl-2-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-oxo-, ethyl ester [ACD/Index Name]
[50461-74-0] [RN]
1256255-84-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 182.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.9±3.0 kJ/mol
    Flash Point: 71.4±15.9 °C
    Index of Refraction: 1.416
    Molar Refractivity: 36.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.28
    ACD/KOC (pH 5.5): 129.71
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.28
    ACD/KOC (pH 7.4): 129.71
    Polar Surface Area: 43 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 30.7±3.0 dyne/cm
    Molar Volume: 144.7±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.855  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  182.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.913e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.568E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0208  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7760
   Biowin6 (MITI Non-Linear Model):   0.8945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9268
 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):  104 Pa (0.777 mm Hg)
  Log Koa (Koawin est  ): 4.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-008 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-006 
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  9.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3332 E-12 cm3/molecule-sec
      Half-Life =     1.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-006 (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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      432.5  hours   (18.02 days)
    Half-Life from Model Lake :       4819  hours   (200.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.45            40.5         1000       
   Water     45              360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 364 hr

    Click to predict properties on the Chemicalize site


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