ChemSpider 2D Image | N-[4-(2-Pyridinylsulfamoyl)phenyl]benzamide | C18H15N3O3S

N-[4-(2-Pyridinylsulfamoyl)phenyl]benzamide

  • Molecular FormulaC18H15N3O3S
  • Average mass353.395 Da
  • Monoisotopic mass353.083405 Da
  • ChemSpider ID1102286

More details:

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

Benzamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(2-Pyridinylsulfamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
N-[4-(2-Pyridinylsulfamoyl)phenyl]benzamide [ACD/IUPAC Name]
N-[4-(2-Pyridinylsulfamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
51944-89-9 [RN]
N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
N-[4-(Pyridin-2-ylsulfamoyl)-phenyl]-benzamide
N-{4-[(2-pyridinylamino)sulfonyl]phenyl}benzamide
N-{4-[(pyridin-2-ylamino)sulfonyl]phenyl}benzamide

    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: 1.681
    Molar Refractivity: 94.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.72
    ACD/KOC (pH 5.5): 449.61
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 29.50
    ACD/KOC (pH 7.4): 371.27
    Polar Surface Area: 97 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 250.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  21.74
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -14.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7630
   Biowin2 (Non-Linear Model)     :   0.6990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1718  (months      )
   Biowin4 (Primary Survey Model) :   3.5294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1392
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1131
 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):  5.27E-008 Pa (3.95E-010 mm Hg)
  Log Koa (Koawin est  ): 17.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57 
       Octanol/air (Koa) model:  6.15E+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 =  12.5268 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.246 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    :  1.413E+004
      Log Koc:  4.150 

 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 = 1.495 (BCF = 31.25)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+013  hours   (6.637E+011 days)
    Half-Life from Model Lake : 1.738E+014  hours   (7.24E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.34e-006       20.5         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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