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ChemSpider 2D Image | 2-Chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide | C13H10ClN3O5S

2-Chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide

  • Molecular FormulaC13H10ClN3O5S
  • Average mass355.754 Da
  • Monoisotopic mass355.002960 Da
  • ChemSpider ID1131380

More details:

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

2-Chlor-4-nitro-N-(4-sulfamoylphenyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide [ACD/IUPAC Name]
2-Chloro-4-nitro-N-(4-sulfamoylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[4-(aminosulfonyl)phenyl]-2-chloro-4-nitro- [ACD/Index Name]
(2-chloro-4-nitrophenyl)-N-(4-sulfamoylphenyl)carboxamide
2-Chloro-4-nitro-N-(4-sulfamoyl-phenyl)-benzamide
MFCD00785344
N-[4-(aminosulfonyl)phenyl]-2-chloro-4-nitrobenzamide

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

BAS 00483622 [DBID]
ZINC01187997 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 83.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.84
    ACD/KOC (pH 5.5): 151.98
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.81
    ACD/KOC (pH 7.4): 151.43
    Polar Surface Area: 143 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 76.0±3.0 dyne/cm
    Molar Volume: 221.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  28.5
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.024E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -13.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3009
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9826  (months      )
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3435
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0161
 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):  7.59E-008 Pa (5.69E-010 mm Hg)
  Log Koa (Koawin est  ): 16.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.5 
       Octanol/air (Koa) model:  3.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7639 E-12 cm3/molecule-sec
      Half-Life =     3.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.439 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    :  621.9
      Log Koc:  2.794 

 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 = 1.024 (BCF = 10.58)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.944E+012  hours   (1.643E+011 days)
    Half-Life from Model Lake : 4.302E+013  hours   (1.793E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       4.56e-006       92.9         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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