ChemSpider 2D Image | Methyl 4-oxo-1-phenylcyclohexanecarboxylate | C14H16O3

Methyl 4-oxo-1-phenylcyclohexanecarboxylate

  • Molecular FormulaC14H16O3
  • Average mass232.275 Da
  • Monoisotopic mass232.109940 Da
  • ChemSpider ID8951244

More details:

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

4-Oxo-1-phénylcyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
75945-90-3 [RN]
Cyclohexanecarboxylic acid, 4-oxo-1-phenyl-, methyl ester [ACD/Index Name]
METHYL 4-OXO-1-PHENYLCYCLOHEXANE-1-CARBOXYLATE
Methyl 4-oxo-1-phenylcyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-4-oxo-1-phenylcyclohexancarboxylat [German] [ACD/IUPAC Name]
[75945-90-3] [RN]
4-Methoxycarbonyl-4-phenylcyclohexanone
4-Oxo-1-phenyl-cyclohexanecarboxylic acid methyl ester
methyl4-oxo-1-phenylcyclohexanecarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 348.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 152.9±27.9 °C
    Index of Refraction: 1.533
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.33
    ACD/KOC (pH 5.5): 289.97
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.33
    ACD/KOC (pH 7.4): 289.97
    Polar Surface Area: 43 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 203.2±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000268 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):  345.3
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  640.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -6.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7621
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6706
   Biowin6 (MITI Non-Linear Model):   0.7436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5368
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0357 Pa (0.000268 mm Hg)
  Log Koa (Koawin est  ): 8.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-005 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00302 
       Mackay model           :  0.00667 
       Octanol/air (Koa) model:  0.00882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1974 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.2
      Log Koc:  2.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.043 (BCF = 11.03)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.087E+004  hours   (3786 days)
    Half-Life from Model Lake : 9.914E+005  hours   (4.131E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.0775          16.9         1000       
   Water     19.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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