ChemSpider 2D Image | Ethyl 2-(cyclohexylcarbonyl)benzoate | C16H20O3

Ethyl 2-(cyclohexylcarbonyl)benzoate

  • Molecular FormulaC16H20O3
  • Average mass260.328 Da
  • Monoisotopic mass260.141235 Da
  • ChemSpider ID13692243

More details:

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

2-(Cyclohexylcarbonyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
2-Carboethoxyphenyl cyclohexyl ketone
898792-17-1 [RN]
Benzoic acid, 2-(cyclohexylcarbonyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-(cyclohexylcarbonyl)benzoate [ACD/IUPAC Name]
Ethyl-2-(cyclohexylcarbonyl)benzoat [German] [ACD/IUPAC Name]
ethyl 2-(cyclohexanecarbonyl)benzoate
MFCD03841345 [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: 390.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 171.8±23.2 °C
Index of Refraction: 1.532
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 730.77
ACD/KOC (pH 5.5): 3903.88
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 730.77
ACD/KOC (pH 7.4): 3903.88
Polar Surface Area: 43 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 237.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 9.23E-005 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):  4.679
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-007  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -5.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.5677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3799
 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):  0.0123 Pa (9.23E-005 mm Hg)
  Log Koa (Koawin est  ): 9.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  0.000731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00873 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.0553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4646 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  950.6
      Log Koc:  2.978 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.748 (BCF = 55.91)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.893E+004  hours   (788.9 days)
    Half-Life from Model Lake : 2.067E+005  hours   (8612 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.203           14.7         1000       
   Water     12.8            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  5.67            8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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