ChemSpider 2D Image | N-Benzyl-4-[(phenylcarbamoyl)amino]benzenesulfonamide | C20H19N3O3S

N-Benzyl-4-[(phenylcarbamoyl)amino]benzenesulfonamide

  • Molecular FormulaC20H19N3O3S
  • Average mass381.448 Da
  • Monoisotopic mass381.114716 Da
  • ChemSpider ID2263327

More details:

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

Benzenesulfonamide, 4-[[(phenylamino)carbonyl]amino]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-[(phenylcarbamoyl)amino]benzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-[(phénylcarbamoyl)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-4-[(phenylcarbamoyl)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
(phenylamino)-N-(4-{[benzylamino]sulfonyl}phenyl)carboxamide
1-[4-(benzylsulfamoyl)phenyl]-3-phenylurea
3-[4-(BENZYLSULFAMOYL)PHENYL]-1-PHENYLUREA
4-[(anilinocarbonyl)amino]-N-benzylbenzenesulfonamide
819060-90-7 [RN]
AC1MGTNI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42875332 [DBID]
ZINC04867198 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 377.84
    ACD/KOC (pH 5.5): 2434.66
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 377.82
    ACD/KOC (pH 7.4): 2434.52
    Polar Surface Area: 96 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 281.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  3.935
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.275E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -13.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8221
   Biowin2 (Non-Linear Model)     :   0.7668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3633
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0709
 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):  3.64E-008 Pa (2.73E-010 mm Hg)
  Log Koa (Koawin est  ): 16.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.4 
       Octanol/air (Koa) model:  1.29E+004 
   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 =  65.3093 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.965 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    :  6.707E+004
      Log Koc:  4.827 

 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 = 2.010 (BCF = 102.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.425E+011  hours   (3.094E+010 days)
    Half-Life from Model Lake :   8.1E+012  hours   (3.375E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       6.24e-005       3.93         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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