ChemSpider 2D Image | N-Methyl-4-{[(4-nitrophenyl)carbamoyl]amino}benzenesulfonamide | C14H14N4O5S

N-Methyl-4-{[(4-nitrophenyl)carbamoyl]amino}benzenesulfonamide

  • Molecular FormulaC14H14N4O5S
  • Average mass350.350 Da
  • Monoisotopic mass350.068481 Da
  • ChemSpider ID2229683

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

Benzenesulfonamide, N-methyl-4-[[[(4-nitrophenyl)amino]carbonyl]amino]- [ACD/Index Name]
N-Methyl-4-{[(4-nitrophenyl)carbamoyl]amino}benzenesulfonamide [ACD/IUPAC Name]
N-Méthyl-4-{[(4-nitrophényl)carbamoyl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
N-Methyl-4-{[(4-nitrophenyl)carbamoyl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
1-[4-(methylsulfamoyl)phenyl]-3-(4-nitrophenyl)urea
3-[4-(METHYLSULFAMOYL)PHENYL]-1-(4-NITROPHENYL)UREA
708220-68-2 [RN]
MFCD05990932
N-{4-[(methylamino)sulfonyl]phenyl}[(4-nitrophenyl)amino]carboxamide
N-methyl-4-({[(4-nitrophenyl)amino]carbonyl}amino)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05041750 [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: 1.669
    Molar Refractivity: 86.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.16
    ACD/KOC (pH 5.5): 288.08
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.16
    ACD/KOC (pH 7.4): 288.08
    Polar Surface Area: 142 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 74.5±3.0 dyne/cm
    Molar Volume: 232.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-009 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):  80.4
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -14.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2757
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4516
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2210
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 16.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  1.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7163 E-12 cm3/molecule-sec
      Half-Life =     0.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.167 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    :  1923
      Log Koc:  3.284 

 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 = 0.999 (BCF = 9.984)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+013  hours   (6.056E+011 days)
    Half-Life from Model Lake : 1.586E+014  hours   (6.606E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       6.32e-007       16.3         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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