ChemSpider 2D Image | 1-(5-chloro-2-phenoxyphenyl)-3-(4-methylbenzenesulfonyl)urea | C20H17ClN2O4S

1-(5-chloro-2-phenoxyphenyl)-3-(4-methylbenzenesulfonyl)urea

  • Molecular FormulaC20H17ClN2O4S
  • Average mass416.878 Da
  • Monoisotopic mass416.059753 Da
  • ChemSpider ID1021226

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

1-(5-chloro-2-phenoxyphenyl)-3-(4-methylbenzenesulfonyl)urea
Benzenesulfonamide, N-[[(5-chloro-2-phenoxyphenyl)amino]carbonyl]-4-methyl- [ACD/Index Name]
N-[(5-Chlor-2-phenoxyphenyl)carbamoyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[(5-Chloro-2-phenoxyphenyl)carbamoyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[(5-Chloro-2-phénoxyphényl)carbamoyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
1-(5-chloro-2-phenoxyphenyl)-3-(4-methylphenyl)sulfonylurea
351163-71-8 [RN]
4-chloro-2-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-1-phenoxybenzene
AC1LO0WB
AGN-PC-0K22Z0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14921020 [DBID]
ZINC00985237 [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: 1.642
    Molar Refractivity: 108.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 409.18
    ACD/KOC (pH 5.5): 1130.45
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 78.79
    ACD/KOC (pH 7.4): 217.66
    Polar Surface Area: 93 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 299.8±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-010 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):  0.2894
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.818E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -10.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6813
   Biowin2 (Non-Linear Model)     :   0.4251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9604  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1866
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6869
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 15.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  530 
   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 =  35.9598 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.569 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    :  2.948E+004
      Log Koc:  4.470 

 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 = 2.834 (BCF = 682.4)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.711E+009  hours   (1.129E+008 days)
    Half-Life from Model Lake : 2.957E+010  hours   (1.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0158          7.14         1000       
   Water     7.84            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  9.54            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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