ChemSpider 2D Image | 2-Methyl-2-propanyl 4-chloro-2-methylcyclohexanecarboxylate | C12H21ClO2

2-Methyl-2-propanyl 4-chloro-2-methylcyclohexanecarboxylate

  • Molecular FormulaC12H21ClO2
  • Average mass232.747 Da
  • Monoisotopic mass232.123001 Da
  • ChemSpider ID475397

More details:

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

12002-53-8 [RN]
234-416-0 [EINECS]
2-Methyl-2-propanyl 4-chloro-2-methylcyclohexanecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-chlor-2-methylcyclohexancarboxylat [German] [ACD/IUPAC Name]
4-Chloro-2-méthylcyclohexanecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-chloro-2-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
1,1-Dimethylethyl 4(or 5)-chloro-2-methylcyclohexanecarboxylate
4-(or 5)Chloro-2-methylcyclohexanecarboxylic acid, 1,1-dimethyl ester
Capilure
Cyclohexanecarboxylic acid, 4(or 5)-chloro-2-methyl-, 1,1-dimethylethyl ester
More...

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

AI3-31560 [DBID]
ENT 31560 [DBID]
EPA Pesticide Chemical Code 112603 [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: 284.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 127.3±20.8 °C
Index of Refraction: 1.464
Molar Refractivity: 62.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1161.50
ACD/KOC (pH 5.5): 5439.26
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1161.50
ACD/KOC (pH 7.4): 5439.26
Polar Surface Area: 26 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 225.2±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  110 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.447
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-004  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -1.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5156
   Biowin2 (Non-Linear Model)     :   0.5516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5303
   Biowin6 (MITI Non-Linear Model):   0.1696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0991
 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):  3.05E+003 Pa (22.9 mm Hg)
  Log Koa (Koawin est  ): 6.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-010 
       Octanol/air (Koa) model:  6.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-008 
       Mackay model           :  7.86E-008 
       Octanol/air (Koa) model:  5.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8695 E-12 cm3/molecule-sec
      Half-Life =     1.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.9
      Log Koc:  2.927 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.366E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.030  years  
  Kb Half-Life at pH 7:      50.303  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.844 (BCF = 698.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      64.91  hours   (2.704 days)
    Half-Life from Model Lake :        836  hours   (34.83 days)

 Removal In Wastewater Treatment:
    Total removal:              61.34  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.50  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.922           32.6         1000       
   Water     14              900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  13.2            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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