ChemSpider 2D Image | Pentamethylbenzyl 4-[(methylsulfonyl)oxy]cyclohexanecarboxylate | C20H30O5S

Pentamethylbenzyl 4-[(methylsulfonyl)oxy]cyclohexanecarboxylate

  • Molecular FormulaC20H30O5S
  • Average mass382.514 Da
  • Monoisotopic mass382.181396 Da
  • ChemSpider ID8675524

More details:

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

4-[(Méthylsulfonyl)oxy]cyclohexanecarboxylate de pentaméthylbenzyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[(methylsulfonyl)oxy]-, (2,3,4,5,6-pentamethylphenyl)methyl ester [ACD/Index Name]
Pentamethylbenzyl 4-[(methylsulfonyl)oxy]cyclohexanecarboxylate [ACD/IUPAC Name]
Pentamethylbenzyl-4-[(methylsulfonyl)oxy]cyclohexancarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.8±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.7±27.1 °C
Index of Refraction: 1.534
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2077.46
ACD/KOC (pH 5.5): 8246.83
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2077.46
ACD/KOC (pH 7.4): 8246.83
Polar Surface Area: 78 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 327.9±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-007 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):  0.07538
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -7.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1198  (months      )
   Biowin4 (Primary Survey Model) :   3.1822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1737
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3390
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4396 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.306E+004
      Log Koc:  4.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.833E-002  L/mol-sec
  Kb Half-Life at pH 8:     209.306  days   
  Kb Half-Life at pH 7:       5.730  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.553 (BCF = 3570)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.957E+005  hours   (2.065E+004 days)
    Half-Life from Model Lake : 5.408E+006  hours   (2.253E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.0268          3.45         1000       
   Water     4.64            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

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