ChemSpider 2D Image | Ethyl 3-oxocyclohexanecarboxylate | C9H14O3

Ethyl 3-oxocyclohexanecarboxylate

  • Molecular FormulaC9H14O3
  • Average mass170.206 Da
  • Monoisotopic mass170.094299 Da
  • ChemSpider ID105534

More details:

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

251-626-8 [EINECS]
33668-25-6 [RN]
3-Oxocyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-oxocyclohexane-1-carboxylate
Ethyl 3-oxocyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl-3-oxocyclohexancarboxylat [German] [ACD/IUPAC Name]
Ethyl3-oxocyclohexane-1-carboxylate
[33668-25-6] [RN]
1-(Ethoxycarbonyl)-3-oxocyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00205583 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 248.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 103.8±25.4 °C
    Index of Refraction: 1.465
    Molar Refractivity: 43.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.69
    ACD/KOC (pH 5.5): 70.75
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.69
    ACD/KOC (pH 7.4): 70.75
    Polar Surface Area: 43 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 157.1±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0192  (Modified Grain method)
    Subcooled liquid VP: 0.0235 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):  7278
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-007  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.908E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -5.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9408  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8089  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8084
   Biowin6 (MITI Non-Linear Model):   0.8963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1219
 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):  3.13 Pa (0.0235 mm Hg)
  Log Koa (Koawin est  ): 6.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-007 
       Octanol/air (Koa) model:  4.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-005 
       Mackay model           :  7.66E-005 
       Octanol/air (Koa) model:  3.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1633 E-12 cm3/molecule-sec
      Half-Life =     0.879 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.09
      Log Koc:  1.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.135 (BCF = 1.364)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.345E+004  hours   (3060 days)
    Half-Life from Model Lake : 8.014E+005  hours   (3.339E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.209           21.1         1000       
   Water     34.7            360          1000       
   Soil      65              720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 578 hr

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