ChemSpider 2D Image | Ethyl oxo(2-oxocyclohexyl)acetate | C10H14O4

Ethyl oxo(2-oxocyclohexyl)acetate

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID190405

More details:

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

Cyclohexaneacetic acid, α,2-dioxo-, ethyl ester [ACD/Index Name]
Ethyl oxo(2-oxocyclohexyl)acetate [ACD/IUPAC Name]
Ethyl-oxo(2-oxocyclohexyl)acetat [German] [ACD/IUPAC Name]
Oxo(2-oxocyclohexyl)acétate d'éthyle [French] [ACD/IUPAC Name]
[5396-14-5] [RN]
1,4-bis(4-phenylbutyl)benzene [ACD/IUPAC Name]
10201-71-5 [RN]
2-ethoxyoxalylcyclohexanone
2-OXOCYCLOHEXANEGLYOXYLIC ACID ETHYL ESTER
2-oxocyclohexaneglyoxylic acid ethyl ester(wxc00785)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS123919 [DBID]
AIDS-123919 [DBID]
NSC 1175 [DBID]
NSC1175 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 318.1±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 140.0±24.9 °C
    Index of Refraction: 1.475
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.16
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.90
    ACD/KOC (pH 5.5): 55.12
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.66
    ACD/KOC (pH 7.4): 48.15
    Polar Surface Area: 60 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 170.7±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000602  (Modified Grain method)
    Subcooled liquid VP: 0.00198 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):  7.246e+004
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -7.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8342
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8789  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7251
   Biowin6 (MITI Non-Linear Model):   0.7939
 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):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 7.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  5.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  0.00042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2394 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000659 (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: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+006  hours   (5.342E+004 days)
    Half-Life from Model Lake : 1.399E+007  hours   (5.827E+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       0.015           18           1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

    Click to predict properties on the Chemicalize site


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