ChemSpider 2D Image | Ethyl 4-(3-oxocyclohexyl)benzoate | C15H18O3

Ethyl 4-(3-oxocyclohexyl)benzoate

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID9645458

More details:

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

4-(3-Oxocyclohexyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(3-oxocyclohexyl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(3-oxocyclohexyl)benzoate [ACD/IUPAC Name]
Ethyl-4-(3-oxocyclohexyl)benzoat [German] [ACD/IUPAC Name]
[131379-22-1] [RN]
131379-22-1 [RN]
MFCD03841041 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 169.7±27.9 °C
Index of Refraction: 1.532
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.99
ACD/KOC (pH 5.5): 801.29
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.99
ACD/KOC (pH 7.4): 801.29
Polar Surface Area: 43 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 221.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0001 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):  57.34
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-008  atm-m3/mole
   Group Method:   1.20E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8660
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5927
   Biowin6 (MITI Non-Linear Model):   0.6969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3807
 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):  0.0133 Pa (0.0001 mm Hg)
  Log Koa (Koawin est  ): 8.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  0.000209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00806 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0799 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.6
      Log Koc:  2.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.828E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.201  years  
  Kb Half-Life at pH 7:      12.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.677 (BCF = 47.49)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.657E+005  hours   (3.191E+004 days)
    Half-Life from Model Lake : 8.354E+006  hours   (3.481E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00902         12.8         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.353           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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