ChemSpider 2D Image | N-(tert-Butylcarbamoyl)-2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonamide | C18H22N4O5S

N-(tert-Butylcarbamoyl)-2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonamide

  • Molecular FormulaC18H22N4O5S
  • Average mass406.456 Da
  • Monoisotopic mass406.131104 Da
  • ChemSpider ID4471573

More details:

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

2-[(4-Methylphenyl)amino]-N-[(2-methyl-2-propanyl)carbamoyl]-5-nitrobenzenesulfonamide [ACD/IUPAC Name]
2-[(4-Méthylphényl)amino]-N-[(2-méthyl-2-propanyl)carbamoyl]-5-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
2-[(4-Methylphenyl)amino]-N-[(2-methyl-2-propanyl)carbamoyl]-5-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
284464-83-1 [RN]
Benzenesulfonamide, N-[[(1,1-dimethylethyl)amino]carbonyl]-2-[(4-methylphenyl)amino]-5-nitro- [ACD/Index Name]
N-(tert-Butylcarbamoyl)-2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonamide
N-[[(1,1-Dimethylethyl)amino]carbonyl]-2-[(4-methylphenyl)amino]-5-nitrobenzenesulfonamide
1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-butylurea
1-tert-butyl-3-[2-[(4-methylphenyl)amino]-5-nitrophenyl]sulfonylurea
1-tert-butyl-3-[2-[(4-methylphenyl)amino]-5-nitro-phenyl]sulfonyl-urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8E9L957C3G [DBID]
BM-573 [DBID]
UNII:8E9L957C3G [DBID]
UNII-8E9L957C3G [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 105.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 60.19
ACD/KOC (pH 5.5): 281.98
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 12.23
ACD/KOC (pH 7.4): 57.32
Polar Surface Area: 142 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 306.2±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1.096
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.079E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -14.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1140
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6745
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2685
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 18.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  3.01E+005 
   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 = 186.2091 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 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    :  1.294E+004
      Log Koc:  4.112 

 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 = 2.371 (BCF = 235)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.053E+012  hours   (2.522E+011 days)
    Half-Life from Model Lake : 6.604E+013  hours   (2.751E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       2.66e-006       1.38         1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.7             3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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