ChemSpider 2D Image | N-Cyclopropyl-N-(2-fluorobenzyl)-4-(1-pyrrolidinylsulfonyl)benzenesulfonamide | C20H23FN2O4S2

N-Cyclopropyl-N-(2-fluorobenzyl)-4-(1-pyrrolidinylsulfonyl)benzenesulfonamide

  • Molecular FormulaC20H23FN2O4S2
  • Average mass438.536 Da
  • Monoisotopic mass438.108337 Da
  • ChemSpider ID10990256

More details:

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

Benzenesulfonamide, N-cyclopropyl-N-[(2-fluorophenyl)methyl]-4-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
N-Cyclopropyl-N-(2-fluorbenzyl)-4-(1-pyrrolidinylsulfonyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-N-(2-fluorobenzyl)-4-(1-pyrrolidinylsulfonyl)benzenesulfonamide [ACD/IUPAC Name]
N-Cyclopropyl-N-(2-fluorobenzyl)-4-(1-pyrrolidinylsulfonyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-CYCLOPROPYL-N-[(2-FLUOROPHENYL)METHYL]-4-(PYRROLIDINE-1-SULFONYL)BENZENE-1-SULFONAMIDE
N-CYCLOPROPYL-N-[(2-FLUOROPHENYL)METHYL]-4-(PYRROLIDINE-1-SULFONYL)BENZENESULFONAMIDE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 596.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.4±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.77
ACD/KOC (pH 5.5): 2415.89
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.77
ACD/KOC (pH 7.4): 2415.89
Polar Surface Area: 92 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 299.4±5.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-012  (Modified Grain method)
    Subcooled liquid VP: 8.3E-010 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):  0.01532
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2712
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8231  (months      )
   Biowin4 (Primary Survey Model) :   3.2285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4343
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6153
 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):  1.11E-007 Pa (8.3E-010 mm Hg)
  Log Koa (Koawin est  ): 13.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.1 
       Octanol/air (Koa) model:  6.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8377 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.611 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    :  9.231E+004
      Log Koc:  4.965 

 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 = 2.915 (BCF = 821.9)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.806E+007  hours   (1.169E+006 days)
    Half-Life from Model Lake : 3.061E+008  hours   (1.275E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0916          9.22         1000       
   Water     8.88            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  13.6            1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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