Found 1 result

Search term: ZDBCVGHLQHECTK-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(4-Chlorophenyl)-4-methyl-N-[(phenylcarbamoyl)carbamoyl]benzenesulfonamide | C21H18ClN3O4S

N-(4-Chlorophenyl)-4-methyl-N-[(phenylcarbamoyl)carbamoyl]benzenesulfonamide

  • Molecular FormulaC21H18ClN3O4S
  • Average mass443.903 Da
  • Monoisotopic mass443.070648 Da
  • ChemSpider ID2710860

More details:

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

Benzenesulfonamide, N-(4-chlorophenyl)-4-methyl-N-[[[(phenylamino)carbonyl]amino]carbonyl]- [ACD/Index Name]
N-(4-Chlorophenyl)-4-methyl-N-[(phenylcarbamoyl)carbamoyl]benzenesulfonamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-4-méthyl-N-[(phénylcarbamoyl)carbamoyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-4-methyl-N-[(phenylcarbamoyl)carbamoyl]benzolsulfonamid [German] [ACD/IUPAC Name]
1-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-(phenylcarbamoyl)urea
391220-09-0 [RN]
N-(4-chlorophenyl)-4-methyl-N-((phenylcarbamoyl)carbamoyl)benzenesulfonamide

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

EU-0068168 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 115.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 841.12
    ACD/KOC (pH 5.5): 4017.30
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 55.16
    ACD/KOC (pH 7.4): 263.46
    Polar Surface Area: 104 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 308.7±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-016  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  0.2139
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -11.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5366
   Biowin2 (Non-Linear Model)     :   0.0505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9588  (months      )
   Biowin4 (Primary Survey Model) :   2.9783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4540
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9604
 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):  6.77E-011 Pa (5.08E-013 mm Hg)
  Log Koa (Koawin est  ): 16.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E+004 
       Octanol/air (Koa) model:  3.61E+003 
   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 =  48.5075 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.646 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    :  4.886E+004
      Log Koc:  4.689 

 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 = 2.800 (BCF = 630.4)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+010  hours   (8.923E+008 days)
    Half-Life from Model Lake : 2.336E+011  hours   (9.735E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0865          5.29         1000       
   Water     10.3            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement