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ChemSpider 2D Image | N-(4-Chlorophenyl)-4-methyl-N-{[(4-methylphenyl)carbamoyl]carbamoyl}benzenesulfonamide | C22H20ClN3O4S

N-(4-Chlorophenyl)-4-methyl-N-{[(4-methylphenyl)carbamoyl]carbamoyl}benzenesulfonamide

  • Molecular FormulaC22H20ClN3O4S
  • Average mass457.930 Da
  • Monoisotopic mass457.086304 Da
  • ChemSpider ID20195626

More details:






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

Benzenesulfonamide, N-(4-chlorophenyl)-4-methyl-N-[[[[(4-methylphenyl)amino]carbonyl]amino]carbonyl]- [ACD/Index Name]
N-(4-Chlorophenyl)-4-methyl-N-{[(4-methylphenyl)carbamoyl]carbamoyl}benzenesulfonamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-4-méthyl-N-{[(4-méthylphényl)carbamoyl]carbamoyl}benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-4-methyl-N-{[(4-methylphenyl)carbamoyl]carbamoyl}benzolsulfonamid [German] [ACD/IUPAC Name]
1-(4-CHLOROPHENYL)-3-[(4-METHYLPHENYL)CARBAMOYL]-1-(4-METHYLPHENYL)SULFONYLUREA
1-{[(4-CHLOROPHENYL)(4-METHYLBENZENESULFONYL)CARBAMOYL]AMINO}-N-(4-METHYLPHENYL)FORMAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 119.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1297.41
ACD/KOC (pH 5.5): 5829.94
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 361.14
ACD/KOC (pH 7.4): 1622.78
Polar Surface Area: 104 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 325.0±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-016  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.05946
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8103e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -11.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4565
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8309  (months      )
   Biowin4 (Primary Survey Model) :   2.8846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4625
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4549
 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):  3.32E-011 Pa (2.49E-013 mm Hg)
  Log Koa (Koawin est  ): 16.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+004 
       Octanol/air (Koa) model:  1.16E+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 =  58.2781 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.202 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    :  7.914E+004
      Log Koc:  4.898 

 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 = 3.221 (BCF = 1664)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+010  hours   (8.221E+008 days)
    Half-Life from Model Lake : 2.152E+011  hours   (8.968E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0657          4.4          1000       
   Water     7.71            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 2.51e+003 hr




                    

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