ChemSpider 2D Image | Cyclohexylmethyl cyclohexanecarboxylate | C14H24O2

Cyclohexylmethyl cyclohexanecarboxylate

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID68295

More details:

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

220-032-0 [EINECS]
2611-02-1 [RN]
Cyclohexanecarboxylate de cyclohexylméthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, cyclohexylmethyl ester [ACD/Index Name]
Cyclohexylmethyl cyclohexanecarboxylate [ACD/IUPAC Name]
Cyclohexylmethyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
[2611-02-1] [RN]
41105-35-5 [RN]
AC1L2PIG
AC1Q661E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01.02.2611 [DBID]
2611/2/1 0:00:00 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 288.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 129.1±6.0 °C
    Index of Refraction: 1.480
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2223.97
    ACD/KOC (pH 5.5): 8659.07
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2223.97
    ACD/KOC (pH 7.4): 8659.07
    Polar Surface Area: 26 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 226.5±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    Subcooled liquid VP: 0.00256 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):  0.7928
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-004  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.293E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -1.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8436  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6600
   Biowin6 (MITI Non-Linear Model):   0.7371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0873
 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):  0.341 Pa (0.00256 mm Hg)
  Log Koa (Koawin est  ): 6.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-006 
       Octanol/air (Koa) model:  1.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000317 
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4885 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00051 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3119
      Log Koc:  3.494 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.419E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.421  years  
  Kb Half-Life at pH 7:      34.213  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.461 (BCF = 2888)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.658  hours
    Half-Life from Model Lake :        220  hours   (9.169 days)

 Removal In Wastewater Treatment:
    Total removal:              87.01  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.81  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.931           12.5         1000       
   Water     12.4            360          1000       
   Soil      54.4            720          1000       
   Sediment  32.3            3.24e+003    0          
     Persistence Time: 637 hr

    Click to predict properties on the Chemicalize site


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