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ChemSpider 2D Image | N-(4-Chlorophenyl)-N-{[(2-chlorophenyl)carbamoyl]carbamoyl}-4-methylbenzenesulfonamide | C21H17Cl2N3O4S

N-(4-Chlorophenyl)-N-{[(2-chlorophenyl)carbamoyl]carbamoyl}-4-methylbenzenesulfonamide

  • Molecular FormulaC21H17Cl2N3O4S
  • Average mass478.348 Da
  • Monoisotopic mass477.031677 Da
  • ChemSpider ID4350963

More details:






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

Benzenesulfonamide, N-(4-chlorophenyl)-N-[[[[(2-chlorophenyl)amino]carbonyl]amino]carbonyl]-4-methyl- [ACD/Index Name]
N-(4-Chlorophenyl)-N-{[(2-chlorophenyl)carbamoyl]carbamoyl}-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-N-{[(2-chlorophényl)carbamoyl]carbamoyl}-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-N-{[(2-chlorphenyl)carbamoyl]carbamoyl}-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
1-(4-CHLOROPHENYL)-3-[(2-CHLOROPHENYL)CARBAMOYL]-1-(4-METHYLPHENYL)SULFONYLUREA
N-(4-CHLOROPHENYL)-1-{[(2-CHLOROPHENYL)CARBAMOYL]AMINO}-N-(4-METHYLBENZENESULFONYL)FORMAMIDE
N-(4-chlorophenyl)-N-(((2-chlorophenyl)carbamoyl)carbamoyl)-4-methylbenzenesulfonamide

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

EU-0034882 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1570.61
ACD/KOC (pH 5.5): 6681.58
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 423.73
ACD/KOC (pH 7.4): 1802.59
Polar Surface Area: 104 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 320.7±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-016  (Modified Grain method)
    Subcooled liquid VP: 1.61E-013 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):  0.03643
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4243e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2096
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6540  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7584  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5585
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4854
 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):  2.15E-011 Pa (1.61E-013 mm Hg)
  Log Koa (Koawin est  ): 16.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+005 
       Octanol/air (Koa) model:  2.18E+004 
   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 =  18.3044 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.012 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    :  8.079E+004
      Log Koc:  4.907 

 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 = 3.296 (BCF = 1977)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.999E+010  hours   (1.25E+009 days)
    Half-Life from Model Lake : 3.272E+011  hours   (1.363E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0472          14           1000       
   Water     3.21            4.32e+003    1000       
   Soil      73.2            8.64e+003    1000       
   Sediment  23.5            3.89e+004    0          
     Persistence Time: 7.52e+003 hr




                    

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