ChemSpider 2D Image | 3,3,5-Trimethylcyclohexyl chloroacetate | C11H19ClO2

3,3,5-Trimethylcyclohexyl chloroacetate

  • Molecular FormulaC11H19ClO2
  • Average mass218.720 Da
  • Monoisotopic mass218.107361 Da
  • ChemSpider ID219890

More details:

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

3,3,5-Trimethylcyclohexyl chloroacetate [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexyl-chloracetat [German] [ACD/IUPAC Name]
Acetic acid, 2-chloro-, 3,3,5-trimethylcyclohexyl ester [ACD/Index Name]
Chloroacétate de 3,3,5-triméthylcyclohexyle [French] [ACD/IUPAC Name]
(3,3,5-TRIMETHYLCYCLOHEXYL) 2-CHLOROACETATE
28361-70-8 [RN]
3,3,5-trimethylcyclohexyl 2-chloroacetate
34086-66-3 [RN]
MFCD01893230

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

NCIOpen2_004565 [DBID]
NSC71122 [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: 257.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 110.7±15.3 °C
Index of Refraction: 1.465
Molar Refractivity: 57.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 765.74
ACD/KOC (pH 5.5): 4036.69
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 765.74
ACD/KOC (pH 7.4): 4036.69
Polar Surface Area: 26 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 208.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00921  (Modified Grain method)
    Subcooled liquid VP: 0.0122 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):  9.316
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.226 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:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.845E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -1.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5223
   Biowin2 (Non-Linear Model)     :   0.6002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6086
   Biowin6 (MITI Non-Linear Model):   0.3443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1652
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 6.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  3.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  2.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7211 E-12 cm3/molecule-sec
      Half-Life =     0.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.2
      Log Koc:  2.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.207E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.634  days   
  Kb Half-Life at pH 7:      36.340  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.523 (BCF = 333.2)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        7.4  hours
    Half-Life from Model Lake :      204.7  hours   (8.531 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    38.12  percent
    Total to Air:                4.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            23.9         1000       
   Water     12              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  4.39            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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