ChemSpider 2D Image | 1-[(4-Fluorophenyl)sulfonyl]-N-(4-hydroxyphenyl)prolinamide | C17H17FN2O4S

1-[(4-Fluorophenyl)sulfonyl]-N-(4-hydroxyphenyl)prolinamide

  • Molecular FormulaC17H17FN2O4S
  • Average mass364.391 Da
  • Monoisotopic mass364.089294 Da
  • ChemSpider ID2221246

More details:

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

1-[(4-Fluorophenyl)sulfonyl]-N-(4-hydroxyphenyl)prolinamide [ACD/IUPAC Name]
1-[(4-Fluorophényl)sulfonyl]-N-(4-hydroxyphényl)prolinamide [French] [ACD/IUPAC Name]
1-[(4-Fluorphenyl)sulfonyl]-N-(4-hydroxyphenyl)prolinamid [German] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, 1-[(4-fluorophenyl)sulfonyl]-N-(4-hydroxyphenyl)- [ACD/Index Name]
{1-[(4-fluorophenyl)sulfonyl]pyrrolidin-2-yl}-N-(4-hydroxyphenyl)carboxamide
1-(4-fluorobenzenesulfonyl)-N-(4-hydroxyphenyl)pyrrolidine-2-carboxamide
1-(4-fluorophenyl)sulfonyl-N-(4-hydroxyphenyl)pyrrolidine-2-carboxamide
1008935-72-5 [RN]

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

A3437/0145896 [DBID]
BAS 06970656 [DBID]
MLS000115069 [DBID]
SMR000092309 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.17
    ACD/KOC (pH 5.5): 288.26
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.13
    ACD/KOC (pH 7.4): 287.57
    Polar Surface Area: 95 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 248.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-013  (Modified Grain method)
    Subcooled liquid VP: 9.44E-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):  275.9
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1096.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.942E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -13.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0900
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9891  (months      )
   Biowin4 (Primary Survey Model) :   3.5806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0263
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7351
 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):  1.26E-008 Pa (9.44E-011 mm Hg)
  Log Koa (Koawin est  ): 15.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  238 
       Octanol/air (Koa) model:  565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3579 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.588E+004
      Log Koc:  4.201 

 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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+012  hours   (1.451E+011 days)
    Half-Life from Model Lake : 3.798E+013  hours   (1.583E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.43e-005       6.52         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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