ChemSpider 2D Image | Cyclohexyl 2,2-dimethylpentanoate | C13H24O2

Cyclohexyl 2,2-dimethylpentanoate

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID485154

More details:

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

2,2-Diméthylpentanoate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 2,2-dimethylpentanoate [ACD/IUPAC Name]
Cyclohexyl-2,2-dimethylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2,2-dimethyl-, cyclohexyl ester [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 243.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 104.9±6.0 °C
Index of Refraction: 1.454
Molar Refractivity: 62.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 944.18
ACD/KOC (pH 5.5): 4689.69
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 944.18
ACD/KOC (pH 7.4): 4689.69
Polar Surface Area: 26 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 31.2±5.0 dyne/cm
Molar Volume: 228.9±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0199  (Modified Grain method)
    Subcooled liquid VP: 0.02 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):  2.081
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -1.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6367
   Biowin2 (Non-Linear Model)     :   0.9129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7029
   Biowin6 (MITI Non-Linear Model):   0.7705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0736
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 6.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  4.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  3.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8250 E-12 cm3/molecule-sec
      Half-Life =     0.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1170
      Log Koc:  3.068 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.457E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.073  years  
  Kb Half-Life at pH 7:     150.727  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.140 (BCF = 1381)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.00131 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.138  hours
    Half-Life from Model Lake :      145.5  hours   (6.063 days)

 Removal In Wastewater Treatment:
    Total removal:              80.79  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    72.24  percent
    Total to Air:                7.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.886           17.3         1000       
   Water     7.39            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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