ChemSpider 2D Image | 3,4-Difluoro-N-(4-fluorophenyl)benzenesulfonamide | C12H8F3NO2S

3,4-Difluoro-N-(4-fluorophenyl)benzenesulfonamide

  • Molecular FormulaC12H8F3NO2S
  • Average mass287.258 Da
  • Monoisotopic mass287.022797 Da
  • ChemSpider ID6794751

More details:

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

3,4-Difluor-N-(4-fluorphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3,4-Difluoro-N-(4-fluorophenyl)benzenesulfonamide [ACD/IUPAC Name]
3,4-Difluoro-N-(4-fluorophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 3,4-difluoro-N-(4-fluorophenyl)- [ACD/Index Name]
[(3,4-difluorophenyl)sulfonyl](4-fluorophenyl)amine
3,4-Difluoro-N-(4-fluoro-phenyl)-benzenesulfonamide
MFCD06022720 [MDL number]

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

ZINC07401933 [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: 379.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.2±30.7 °C
Index of Refraction: 1.587
Molar Refractivity: 64.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.12
ACD/KOC (pH 5.5): 862.56
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 44.30
ACD/KOC (pH 7.4): 428.80
Polar Surface Area: 55 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 191.2±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-006  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  25.22
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.965E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -4.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8192
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3435  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.00711 Pa (5.33E-005 mm Hg)
  Log Koa (Koawin est  ): 8.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000422 
       Octanol/air (Koa) model:  2.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.0022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5748 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4667
      Log Koc:  3.669 

 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 = 1.790 (BCF = 61.61)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2684  hours   (111.8 days)
    Half-Life from Model Lake : 2.942E+004  hours   (1226 days)

 Removal In Wastewater Treatment:
    Total removal:               8.21  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.143           17.6         1000       
   Water     8.11            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.419           3.89e+004    0          
     Persistence Time: 4.2e+003 hr

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