ChemSpider 2D Image | 5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl chloroacetate | C18H25ClO2

5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl chloroacetate

  • Molecular FormulaC18H25ClO2
  • Average mass308.843 Da
  • Monoisotopic mass308.154297 Da
  • ChemSpider ID3412462

More details:

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

5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl chloroacetate [ACD/IUPAC Name]
5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl-chloracetat [German] [ACD/IUPAC Name]
Acetic acid, 2-chloro-, 5-methyl-2-(1-methyl-1-phenylethyl)cyclohexyl ester [ACD/Index Name]
Chloroacétate de 5-méthyl-2-(2-phényl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
(+)-8-Phenylmenthyl chloroacetate
(1R,2S,5R)-(+)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl chloroacetate
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
5-METHYL-2-(2-PHENYLPROPAN-2-YL)CYCLOHEXYL 2-CHLOROACETATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 385.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 188.3±15.8 °C
Index of Refraction: 1.522
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13172.02
ACD/KOC (pH 5.5): 30933.93
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13172.02
ACD/KOC (pH 7.4): 30933.93
Polar Surface Area: 26 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 284.8±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-006  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  0.04445
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-005  atm-m3/mole
   Group Method:   2.87E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.805E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -2.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6075
   Biowin2 (Non-Linear Model)     :   0.7162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3940
   Biowin6 (MITI Non-Linear Model):   0.0587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0543
 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):  0.00592 Pa (4.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000507 
       Octanol/air (Koa) model:  0.000435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.018 
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  0.0336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6269 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.012E+004
      Log Koc:  4.603 

 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 = 4.159 (BCF = 1.443e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      360.3  hours   (15.01 days)
    Half-Life from Model Lake :       4078  hours   (169.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.195           13.8         1000       
   Water     3.05            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 2.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement