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ChemSpider 2D Image | 4-Fluoro-N-[4-(1-pyrrolidinyl)benzyl]benzenesulfonamide | C17H19FN2O2S

4-Fluoro-N-[4-(1-pyrrolidinyl)benzyl]benzenesulfonamide

  • Molecular FormulaC17H19FN2O2S
  • Average mass334.408 Da
  • Monoisotopic mass334.115112 Da
  • ChemSpider ID12912248

More details:

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

4-Fluor-N-[4-(1-pyrrolidinyl)benzyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[4-(1-pyrrolidinyl)benzyl]benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-[4-(1-pyrrolidinyl)benzyl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro-N-[[4-(1-pyrrolidinyl)phenyl]methyl]- [ACD/Index Name]
4-Fluoro-N-(4-pyrrolidin-1-yl-benzyl)-benzenesulfonamide
4-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide
4-fluoro-N-[4-(pyrrolidin-1-yl)benzyl]benzenesulfonamide
4-FLUORO-N-{[4-(PYRROLIDIN-1-YL)PHENYL]METHYL}BENZENE-1-SULFONAMIDE
4-FLUORO-N-{[4-(PYRROLIDIN-1-YL)PHENYL]METHYL}BENZENESULFONAMIDE
928905-32-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±32.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 54.05
    ACD/KOC (pH 5.5): 513.75
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.25
    ACD/KOC (pH 7.4): 905.45
    Polar Surface Area: 58 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 259.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-009  (Modified Grain method)
    Subcooled liquid VP: 4.66E-007 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):  4.442
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.697E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -7.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4269
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7984  (months      )
   Biowin4 (Primary Survey Model) :   3.0907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2612
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4896
 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):  6.21E-005 Pa (4.66E-007 mm Hg)
  Log Koa (Koawin est  ): 11.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.0343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2427 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.792E+004
      Log Koc:  4.446 

 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 = 2.220 (BCF = 165.8)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.914E+005  hours   (4.131E+004 days)
    Half-Life from Model Lake : 1.081E+007  hours   (4.506E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0115          1.26         1000       
   Water     10.4            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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