ChemSpider 2D Image | Ethyl 3-oxooctanoate | C10H18O3

Ethyl 3-oxooctanoate

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID3785084

More details:

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

3-Oxooctanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-oxooctanoate [ACD/IUPAC Name]
Ethyl-3-oxooctanoat [German] [ACD/IUPAC Name]
Octanoic acid, 3-oxo-, ethyl ester [ACD/Index Name]
10488-95-6 [RN]
3-Oxo-octanoic acid ethyl ester
Capryls??ureethylester
MFCD00048873

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 232.6±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 92.3±18.5 °C
    Index of Refraction: 1.430
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.47
    ACD/KOC (pH 5.5): 568.10
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.44
    ACD/KOC (pH 7.4): 567.71
    Polar Surface Area: 43 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 31.4±3.0 dyne/cm
    Molar Volume: 194.2±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0305  (Modified Grain method)
    Subcooled liquid VP: 0.0312 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):  1608
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1936.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.648E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -4.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2036  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9168
   Biowin6 (MITI Non-Linear Model):   0.9545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2951
 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):  4.16 Pa (0.0312 mm Hg)
  Log Koa (Koawin est  ): 6.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-007 
       Octanol/air (Koa) model:  7.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-005 
       Mackay model           :  5.77E-005 
       Octanol/air (Koa) model:  5.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9500 E-12 cm3/molecule-sec
      Half-Life =     1.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.15
      Log Koc:  1.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.656 (BCF = 4.529)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1645  hours   (68.56 days)
    Half-Life from Model Lake : 1.807E+004  hours   (752.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.86            25.8         1000       
   Water     32.9            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 440 hr

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