ChemSpider 2D Image | 3-Cyclohexylpropyl chloroacetate | C11H19ClO2

3-Cyclohexylpropyl chloroacetate

  • Molecular FormulaC11H19ClO2
  • Average mass218.720 Da
  • Monoisotopic mass218.107361 Da
  • ChemSpider ID3795854

More details:

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

3-Cyclohexylpropyl chloroacetate [ACD/IUPAC Name]
3-Cyclohexylpropyl-chloracetat [German] [ACD/IUPAC Name]
Acetic acid, 2-chloro-, 3-cyclohexylpropyl ester [ACD/Index Name]
Chloroacétate de 3-cyclohexylpropyle [French] [ACD/IUPAC Name]
352642-03-6 [RN]
3-cyclohexylpropyl 2-chloroacetate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 281.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 128.5±15.3 °C
    Index of Refraction: 1.464
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 666.80
    ACD/KOC (pH 5.5): 3656.11
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 666.80
    ACD/KOC (pH 7.4): 3656.11
    Polar Surface Area: 26 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 208.4±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00448  (Modified Grain method)
    Subcooled liquid VP: 0.00477 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):  6.48
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-004  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -1.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7062
   Biowin2 (Non-Linear Model)     :   0.8937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7150
   Biowin6 (MITI Non-Linear Model):   0.6877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5366
 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):  0.636 Pa (0.00477 mm Hg)
  Log Koa (Koawin est  ): 6.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  5.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  4.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7603 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.9
      Log Koc:  2.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.511E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.068  days   
  Kb Half-Life at pH 7:      10.680  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.665 (BCF = 462.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.23  hours
    Half-Life from Model Lake :      268.3  hours   (11.18 days)

 Removal In Wastewater Treatment:
    Total removal:              50.34  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.758           17.4         1000       
   Water     12.9            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  7.2             8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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