ChemSpider 2D Image | 4-Fluoro-N-(4-sulfamoylphenyl)-1-naphthalenesulfonamide | C16H13FN2O4S2

4-Fluoro-N-(4-sulfamoylphenyl)-1-naphthalenesulfonamide

  • Molecular FormulaC16H13FN2O4S2
  • Average mass380.414 Da
  • Monoisotopic mass380.030060 Da
  • ChemSpider ID4463206

More details:

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

1-Naphthalenesulfonamide, N-[4-(aminosulfonyl)phenyl]-4-fluoro- [ACD/Index Name]
4-Fluor-N-(4-sulfamoylphenyl)-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-(4-sulfamoylphényl)-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
4-Fluoro-N-(4-sulfamoylphenyl)-1-naphthalenesulfonamide [ACD/IUPAC Name]
4-{[(4-fluoronaphthyl)sulfonyl]amino}benzenesulfonamide
4-fluoro-N-(4-sulfamoylphenyl)naphthalene-1-sulfonamide
899374-03-9 [RN]
MFCD07022023
N-[4-(aminosulfonyl)phenyl]-4-fluoronaphthalene-1-sulfonamide

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

A3996/0170306 [DBID]
ZINC04761501 [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: 607.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±34.3 °C
    Index of Refraction: 1.691
    Molar Refractivity: 94.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.09
    ACD/KOC (pH 5.5): 397.27
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 20.05
    ACD/KOC (pH 7.4): 264.71
    Polar Surface Area: 123 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 67.7±3.0 dyne/cm
    Molar Volume: 245.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-009 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):  37.1
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.881E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -10.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9516  (months      )
   Biowin4 (Primary Survey Model) :   3.3124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 12.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  0.708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1229 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.812E+004
      Log Koc:  4.258 

 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 = 1.137 (BCF = 13.71)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.49E+008  hours   (2.288E+007 days)
    Half-Life from Model Lake : 5.989E+009  hours   (2.495E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.016           21.2         1000       
   Water     16.3            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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