ChemSpider 2D Image | 4-{[(2,3-Dichlorophenyl)carbamoyl]amino}-N-ethylbenzenesulfonamide | C15H15Cl2N3O3S

4-{[(2,3-Dichlorophenyl)carbamoyl]amino}-N-ethylbenzenesulfonamide

  • Molecular FormulaC15H15Cl2N3O3S
  • Average mass388.269 Da
  • Monoisotopic mass387.021118 Da
  • ChemSpider ID1650550

More details:

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

4-{[(2,3-Dichlorophenyl)carbamoyl]amino}-N-ethylbenzenesulfonamide [ACD/IUPAC Name]
4-{[(2,3-Dichlorophényl)carbamoyl]amino}-N-éthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(2,3-Dichlorphenyl)carbamoyl]amino}-N-ethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[[(2,3-dichlorophenyl)amino]carbonyl]amino]-N-ethyl- [ACD/Index Name]
1-(2,3-dichlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]urea
4-({[(2,3-dichlorophenyl)amino]carbonyl}amino)-N-ethylbenzenesulfonamide
4-[3-(2,3-Dichloro-phenyl)-ureido]-N-ethyl-benzenesulfonamide
706771-54-2 [RN]
MFCD05990538
N-(2,3-dichlorophenyl)({4-[(ethylamino)sulfonyl]phenyl}amino)carboxamide

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

ZINC02855916 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 94.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 767.18
    ACD/KOC (pH 5.5): 4042.15
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 767.09
    ACD/KOC (pH 7.4): 4041.65
    Polar Surface Area: 96 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 260.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-009 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):  3.1
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10986 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 :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1979
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9279  (months      )
   Biowin4 (Primary Survey Model) :   2.9569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3233
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6901
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  1.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7351 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8407
      Log Koc:  3.925 

 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 = 2.066 (BCF = 116.3)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.3E+010  hours   (3.458E+009 days)
    Half-Life from Model Lake : 9.054E+011  hours   (3.773E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       4.14e-005       9.6          1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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