ChemSpider 2D Image | 4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzenesulfonamide | C20H13FN2O4S

4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzenesulfonamide

  • Molecular FormulaC20H13FN2O4S
  • Average mass396.392 Da
  • Monoisotopic mass396.058014 Da
  • ChemSpider ID900084

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

4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-fluorophenyl)benzenesulfonamide [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-fluorophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-fluorphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-fluoro-phenyl)-benzenesulfonamide
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-fluorophenyl)benzene-1-sulfonamide
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzenesulfonamide
Benzenesulfonamide, 4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-N-(4-fluorophenyl)- [ACD/Index Name]
2-(4-{[(4-fluorophenyl)amino]sulfonyl}phenyl)benzo[c]azoline-1,3-dione
331433-69-3 [RN]
4-(1,3-dioxoisoindolin-2-yl)-N-(4-fluorophenyl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10411018 [DBID]
BAS 00406197 [DBID]
ChemDiv2_000882 [DBID]
EU-0043073 [DBID]
ZINC00726710 [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: 598.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.8±32.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 100.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.90
    ACD/KOC (pH 5.5): 347.36
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.28
    ACD/KOC (pH 7.4): 296.83
    Polar Surface Area: 92 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 69.3±3.0 dyne/cm
    Molar Volume: 260.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  8.063
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2512
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9162  (months      )
   Biowin4 (Primary Survey Model) :   3.2893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3511
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 13.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8024 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4495
      Log Koc:  3.653 

 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 = 1.646 (BCF = 44.25)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.382E+008  hours   (1.826E+007 days)
    Half-Life from Model Lake : 4.781E+009  hours   (1.992E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.178           14.4         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.369           1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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