ChemSpider 2D Image | N-Mesityl-4-[(phenylcarbamoyl)amino]benzenesulfonamide | C22H23N3O3S

N-Mesityl-4-[(phenylcarbamoyl)amino]benzenesulfonamide

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID3746537

More details:






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

Benzenesulfonamide, 4-[[(phenylamino)carbonyl]amino]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N-Mesityl-4-[(phenylcarbamoyl)amino]benzenesulfonamide [ACD/IUPAC Name]
N-Mésityl-4-[(phénylcarbamoyl)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
N-Mesityl-4-[(phenylcarbamoyl)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
(phenylamino)-N-(4-{[(2,4,6-trimethylphenyl)amino]sulfonyl}phenyl)carboxamide
1-phenyl-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]urea
4-(3-Phenyl-ureido)-N-(2,4,6-trimethyl-phenyl)-benzenesulfonamide
4-[(anilinocarbonyl)amino]-N-mesitylbenzenesulfonamide
4-[(phenylcarbamoyl)amino]-N-(2,4,6-trimethylphenyl)benzenesulfonamide
457922-12-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04548570 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 114.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1844.27
ACD/KOC (pH 5.5): 7573.07
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1840.85
ACD/KOC (pH 7.4): 7559.01
Polar Surface Area: 96 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 307.8±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-013  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  0.08793
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3713e-005 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 :   6.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -12.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.6735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0917  (months      )
   Biowin4 (Primary Survey Model) :   3.0562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2914
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1108
 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):  9.08E-009 Pa (6.81E-011 mm Hg)
  Log Koa (Koawin est  ): 17.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  1.65E+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 = 109.0216 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 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    :  2.143E+005
      Log Koc:  5.331 

 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 = 3.342 (BCF = 2198)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+011  hours   (7.642E+009 days)
    Half-Life from Model Lake : 2.001E+012  hours   (8.337E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.000524        2.35         1000       
   Water     5.14            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 3.83e+003 hr




                    

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