ChemSpider 2D Image | 4-Chloro-3-nitro-N-(4-sulfamoylbenzyl)benzamide | C14H12ClN3O5S

4-Chloro-3-nitro-N-(4-sulfamoylbenzyl)benzamide

  • Molecular FormulaC14H12ClN3O5S
  • Average mass369.780 Da
  • Monoisotopic mass369.018616 Da
  • ChemSpider ID1437809

More details:

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

4-Chlor-3-nitro-N-(4-sulfamoylbenzyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-3-nitro-N-(4-sulfamoylbenzyl)benzamide [ACD/IUPAC Name]
4-Chloro-3-nitro-N-(4-sulfamoylbenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[[4-(aminosulfonyl)phenyl]methyl]-4-chloro-3-nitro- [ACD/Index Name]
349136-12-5 [RN]
4-Chloro-3-nitro-N-(4-sulfamoyl-benzyl)-benzamide
4-chloro-3-nitro-N-[(4-sulfamoylphenyl)methyl]benzamide
MFCD02006798
N-[4-(aminosulfonyl)benzyl]-4-chloro-3-nitrobenzamide

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

ZINC02219972 [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: 1.641
    Molar Refractivity: 87.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.54
    ACD/KOC (pH 5.5): 187.80
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.51
    ACD/KOC (pH 7.4): 187.37
    Polar Surface Area: 143 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 243.2±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  61.14
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.435E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -14.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2942
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9516  (months      )
   Biowin4 (Primary Survey Model) :   3.2459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4409
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0235
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 16.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  3.76E+003 
   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 =  10.5215 E-12 cm3/molecule-sec
      Half-Life =     1.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.199 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    :  5157
      Log Koc:  3.712 

 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 = 0.649 (BCF = 4.451)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+013  hours   (5.218E+011 days)
    Half-Life from Model Lake : 1.366E+014  hours   (5.693E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       3.82e-006       24.4         1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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