ChemSpider 2D Image | Cyclohexyl benzoate | C13H16O2

Cyclohexyl benzoate

  • Molecular FormulaC13H16O2
  • Average mass204.265 Da
  • Monoisotopic mass204.115036 Da
  • ChemSpider ID68015

More details:

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

219-319-3 [EINECS]
2412-73-9 [RN]
Benzoate de cyclohexyle [French] [ACD/IUPAC Name]
Benzoic acid, cyclohexyl ester [ACD/Index Name]
Cyclohexyl benzoate [ACD/IUPAC Name]
Cyclohexyl-benzoat [German] [ACD/IUPAC Name]
Methanone, (1-hydroxycyclohexyl)phenyl- [ACD/Index Name]
[2412-73-9] [RN]
23510-95-4 [RN]
4-(Benzoyloxy)-cyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-02126 [DBID]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 285.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 132.7±4.9 °C
Index of Refraction: 1.532
Molar Refractivity: 59.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 583.79
ACD/KOC (pH 5.5): 3324.23
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 583.79
ACD/KOC (pH 7.4): 3324.23
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 190.3±5.0 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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00431  (Modified Grain method)
    MP  (exp database):  <-10 deg C
    BP  (exp database):  285 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.17
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-005  atm-m3/mole
   Group Method:   1.86E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.796E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -2.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9526
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6003
   Biowin6 (MITI Non-Linear Model):   0.6745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1884
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 6.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  1.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  9.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5387 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1691
      Log Koc:  3.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.455 (BCF = 285.3)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      46.45  hours   (1.935 days)
    Half-Life from Model Lake :      626.5  hours   (26.11 days)

 Removal In Wastewater Treatment:
    Total removal:              35.36  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.35  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            19           1000       
   Water     22.5            360          1000       
   Soil      72.4            720          1000       
   Sediment  3.56            3.24e+003    0          
     Persistence Time: 479 hr

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