ChemSpider 2D Image | Pentafluorophenyl 4-methylbenzenesulfonate | C13H7F5O3S

Pentafluorophenyl 4-methylbenzenesulfonate

  • Molecular FormulaC13H7F5O3S
  • Average mass338.250 Da
  • Monoisotopic mass338.003601 Da
  • ChemSpider ID555345

More details:

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

4-Méthylbenzènesulfonate de pentafluorophényle [French] [ACD/IUPAC Name]
Pentafluorophenyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
Pentafluorphenyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
Phenol, 2,3,4,5,6-pentafluoro-, 4-methylbenzenesulfonate [ACD/Index Name]
phenol, pentafluoro-, 4-methylbenzenesulfonate
(2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate
[2069-36-5] [RN]
2,3,4,5,6-pentafluorophenyl 4-methylbenzene-1-sulfonate
2,3,4,5,6-Pentafluorophenyl 4-methylbenzenesulfonate
2,3,4,5,6-pentafluorophenyl 4-methylbenzenesulphonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02169667 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 372.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 179.3±27.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 67.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 427.87
    ACD/KOC (pH 5.5): 2661.30
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 427.87
    ACD/KOC (pH 7.4): 2661.30
    Polar Surface Area: 52 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 220.4±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-006  (Modified Grain method)
    Subcooled liquid VP: 6.42E-005 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):  1.1
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -4.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4088
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1329
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.00856 Pa (6.42E-005 mm Hg)
  Log Koa (Koawin est  ): 9.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00035 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  0.0196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5218 E-12 cm3/molecule-sec
      Half-Life =     4.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.315E+005
      Log Koc:  5.119 

 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 = 2.746 (BCF = 556.8)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1516  hours   (63.18 days)
    Half-Life from Model Lake :  1.67E+004  hours   (695.7 days)

 Removal In Wastewater Treatment:
    Total removal:              54.45  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           102          1000       
   Water     5.21            4.32e+003    1000       
   Soil      87.1            8.64e+003    1000       
   Sediment  7.37            3.89e+004    0          
     Persistence Time: 5.53e+003 hr

    Click to predict properties on the Chemicalize site


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