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ChemSpider 2D Image | 2,5-Difluorobenzenesulfonyl fluoride | C6H3F3O2S

2,5-Difluorobenzenesulfonyl fluoride

  • Molecular FormulaC6H3F3O2S
  • Average mass196.147 Da
  • Monoisotopic mass195.980591 Da
  • ChemSpider ID10321604

More details:

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

2,5-Difluorbenzolsulfonylfluorid [German] [ACD/IUPAC Name]
2,5-Difluorobenzenesulfonyl fluoride [ACD/IUPAC Name]
62094-86-4 [RN]
Benzenesulfonyl fluoride, 2,5-difluoro- [ACD/Index Name]
Fluorure de 2,5-difluorobenzènesulfonyle [French] [ACD/IUPAC Name]
MFCD21882104 [MDL number]
2,5-Difluorobenzene-1-sulfonyl fluoride
2,5-Difluoro-benzenesulfonyl fluoride
VS-0075

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

Density: 1.5±0.0 g/cm3
Boiling Point: 210.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 42.9±0.0 kJ/mol
Flash Point: 81.1±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 35.9±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.71
ACD/KOC (pH 5.5): 602.56
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.71
ACD/KOC (pH 7.4): 602.56
Polar Surface Area: 43 Å2
Polarizability: 14.2±0.0 10-24cm3
Surface Tension: 32.5±0.0 dyne/cm
Molar Volume: 128.6±0.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0238  (Modified Grain method)
    Subcooled liquid VP: 0.0386 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):  118.6
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29690 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.179E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -3.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9658
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9518  (months      )
   Biowin4 (Primary Survey Model) :   3.5917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  5.15 Pa (0.0386 mm Hg)
  Log Koa (Koawin est  ): 6.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-007 
       Octanol/air (Koa) model:  3.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  2.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1763 E-12 cm3/molecule-sec
      Half-Life =    60.685 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.1
      Log Koc:  2.600 

 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 = 1.632 (BCF = 42.87)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.11  hours   (1.671 days)
    Half-Life from Model Lake :        555  hours   (23.12 days)

 Removal In Wastewater Treatment:
    Total removal:               7.02  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.79  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            1.46e+003    1000       
   Water     15.1            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.406           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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