ChemSpider 2D Image | 2-Methyl-2-propanyl cyclohexanecarboxylate | C11H20O2

2-Methyl-2-propanyl cyclohexanecarboxylate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID9990926

More details:

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

2-Methyl-2-propanyl cyclohexanecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
16537-05-6 [RN]
39785-68-7 [RN]
cyclohexanecarboxylic acid tert-butyl ester
MFCD11976277
tert-butyl cyclohexanecarboxylate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 208.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.5±3.0 kJ/mol
    Flash Point: 80.9±6.0 °C
    Index of Refraction: 1.454
    Molar Refractivity: 52.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.49
    ACD/KOC (pH 5.5): 1618.00
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.49
    ACD/KOC (pH 7.4): 1618.00
    Polar Surface Area: 26 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 193.6±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.136  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.94
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6501
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6876
   Biowin6 (MITI Non-Linear Model):   0.7618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 5.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  8.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  6.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4769 E-12 cm3/molecule-sec
      Half-Life =     1.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.5
      Log Koc:  2.499 

 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 = 2.384 (BCF = 242)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.737  hours
    Half-Life from Model Lake :      154.6  hours   (6.441 days)

 Removal In Wastewater Treatment:
    Total removal:              37.98  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    28.24  percent
    Total to Air:                9.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            30.3         1000       
   Water     10.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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