ChemSpider 2D Image | 2-Oxocyclohexyl 4-methylbenzenesulfonate | C13H16O4S

2-Oxocyclohexyl 4-methylbenzenesulfonate

  • Molecular FormulaC13H16O4S
  • Average mass268.329 Da
  • Monoisotopic mass268.076935 Da
  • ChemSpider ID8140823

More details:

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

2-Oxocyclohexyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-Oxocyclohexyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 2-oxocyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanone, 2-[[(4-methylphenyl)sulfonyl]oxy]- [ACD/Index Name]
2-(Tosyloxy)cyclohexanone
2-[[(4-methylphenyl)sulfonyl]oxy]-cyclohexanone
2-tosyloxycyclohexanone
81447-34-9 [RN]
CTK3E4439
CTK3E4439| 2-[[(4-methylphenyl)sulfonyl]oxy]-cyclohexanone| 2-Oxocyclohexyl 4-methylbenzenesulfonate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 431.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.6±26.8 °C
    Index of Refraction: 1.561
    Molar Refractivity: 67.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.46
    ACD/KOC (pH 5.5): 223.78
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.46
    ACD/KOC (pH 7.4): 223.78
    Polar Surface Area: 69 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 209.4±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-007  (Modified Grain method)
    Subcooled liquid VP: 8.37E-006 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):  678.4
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -6.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6813
   Biowin2 (Non-Linear Model)     :   0.3368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1973
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7499
 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):  0.00112 Pa (8.37E-006 mm Hg)
  Log Koa (Koawin est  ): 8.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  6.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0885 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.00535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7125 E-12 cm3/molecule-sec
      Half-Life =     0.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  974.9
      Log Koc:  2.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.598 (BCF = 3.964)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.195E+005  hours   (9144 days)
    Half-Life from Model Lake : 2.394E+006  hours   (9.976E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0497          18.7         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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