ChemSpider 2D Image | pentafluorophenyl vinylsulfonate | C8H3F5O3S

pentafluorophenyl vinylsulfonate

  • Molecular FormulaC8H3F5O3S
  • Average mass274.165 Da
  • Monoisotopic mass273.972290 Da
  • ChemSpider ID2044669

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

Éthènesulfonate de pentafluorophényle [French] [ACD/IUPAC Name]
Ethenesulfonic acid, 2,3,4,5,6-pentafluorophenyl ester [ACD/Index Name]
Pentafluorophenyl ethenesulfonate [ACD/IUPAC Name]
pentafluorophenyl vinylsulfonate
Pentafluorphenyl-ethensulfonat [German] [ACD/IUPAC Name]
(2,3,4,5,6-pentafluorophenyl) ethenesulfonate
[452905-58-7] [RN]
1-Methyl-4-nitro-1H-imidazole-2-carboxylic acid [ACD/IUPAC Name]
2,3,4,5,6-Pentafluorophenyl 1-ethylenesulfonate
2,3,4,5,6-pentafluorophenyl ethene-1-sulfonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883962 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 190.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.0±3.0 kJ/mol
    Flash Point: 69.2±27.3 °C
    Index of Refraction: 1.473
    Molar Refractivity: 46.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.81
    ACD/KOC (pH 5.5): 704.45
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.81
    ACD/KOC (pH 7.4): 704.45
    Polar Surface Area: 52 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 167.1±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) =  2.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  279.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  79.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00175  (Modified Grain method)
        Subcooled liquid VP: 0.00577 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):  84.63
           log Kow used: 2.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  328.31 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.05E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.459E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.71  (KowWin est)
      Log Kaw used:  -3.432  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.142
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -3.4329
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   0.5586  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.5195  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0020
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6155
     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):  0.769 Pa (0.00577 mm Hg)
      Log Koa (Koawin est  ): 6.142
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.9E-006 
           Octanol/air (Koa) model:  3.4E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000141 
           Mackay model           :  0.000312 
           Octanol/air (Koa) model:  2.72E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.5975 E-12 cm3/molecule-sec
          Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.651 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.000226 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6646
          Log Koc:  3.823 
    
     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 = 1.383 (BCF = 24.17)
           log Kow used: 2.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      108.8  hours   (4.534 days)
        Half-Life from Model Lake :       1326  hours   (55.24 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.34  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.74  percent
        Total to Air:                0.50  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.166           8.78         1000       
       Water     13.2            4.32e+003    1000       
       Soil      86.5            8.64e+003    1000       
       Sediment  0.185           3.89e+004    0          
         Persistence Time: 2.7e+003 hr
    
    
    
    
                        

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