ChemSpider 2D Image | 4-Chloro-3-(cyclohexylsulfamoyl)-N-(2-nitrophenyl)benzamide | C19H20ClN3O5S

4-Chloro-3-(cyclohexylsulfamoyl)-N-(2-nitrophenyl)benzamide

  • Molecular FormulaC19H20ClN3O5S
  • Average mass437.897 Da
  • Monoisotopic mass437.081207 Da
  • ChemSpider ID2182407

More details:

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

4-Chlor-3-(cyclohexylsulfamoyl)-N-(2-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-3-(cyclohexylsulfamoyl)-N-(2-nitrophenyl)benzamide [ACD/IUPAC Name]
4-Chloro-3-(cyclohexylsulfamoyl)-N-(2-nitrophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-3-[(cyclohexylamino)sulfonyl]-N-(2-nitrophenyl)- [ACD/Index Name]
4-chloro-3-[(cyclohexylamino)sulfonyl]-N-(2-nitrophenyl)benzamide
4-Chloro-3-cyclohexylsulfamoyl-N-(2-nitro-phenyl)-benzamide

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

BAS 01257563 [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: 1.647
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.66
ACD/KOC (pH 5.5): 3780.29
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.39
ACD/KOC (pH 7.4): 3778.83
Polar Surface Area: 129 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 299.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-011 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):  0.1193
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.563E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2618
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8011  (months      )
   Biowin4 (Primary Survey Model) :   3.1477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4768
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5768
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 16.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  6.62E+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 =  36.1801 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.548 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    :  4144
      Log Koc:  3.617 

 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 = 2.711 (BCF = 513.8)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.021E+010  hours   (2.092E+009 days)
    Half-Life from Model Lake : 5.478E+011  hours   (2.282E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0149          7.09         1000       
   Water     8.19            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  6.87            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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