ChemSpider 2D Image | 4-{[(3-Chlorophenyl)carbamoyl]amino}-N,N-dimethylbenzenesulfonamide | C15H16ClN3O3S

4-{[(3-Chlorophenyl)carbamoyl]amino}-N,N-dimethylbenzenesulfonamide

  • Molecular FormulaC15H16ClN3O3S
  • Average mass353.824 Da
  • Monoisotopic mass353.060089 Da
  • ChemSpider ID876727

More details:

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

4-{[(3-Chlorophenyl)carbamoyl]amino}-N,N-dimethylbenzenesulfonamide [ACD/IUPAC Name]
4-{[(3-Chlorophényl)carbamoyl]amino}-N,N-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(3-Chlorphenyl)carbamoyl]amino}-N,N-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[[(3-chlorophenyl)amino]carbonyl]amino]-N,N-dimethyl- [ACD/Index Name]
({4-[(dimethylamino)sulfonyl]phenyl}amino)-N-(3-chlorophenyl)carboxamide
1-(3-chlorophenyl)-3-[4-(dimethylsulfamoyl)phenyl]urea
4-({[(3-chlorophenyl)amino]carbonyl}amino)-N,N-dimethylbenzenesulfonamide
4-[3-(3-Chloro-phenyl)-ureido]-N,N-dimethyl-benzenesulfonamide
4-{[(3-chloroanilino)carbonyl]amino}-N,N-dimethylbenzenesulfonamide
712318-60-0 [RN]
More...

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

AN-329/42548528 [DBID]
ZINC00677235 [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: 1.651
    Molar Refractivity: 90.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 220.59
    ACD/KOC (pH 5.5): 1656.31
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 220.58
    ACD/KOC (pH 7.4): 1656.28
    Polar Surface Area: 87 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 247.3±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  30.98
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54545 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 :   3.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3967
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2107  (months      )
   Biowin4 (Primary Survey Model) :   3.1719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2678
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4888
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  90.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6579 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3242
      Log Koc:  3.511 

 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 = 1.354 (BCF = 22.58)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.541E+010  hours   (1.476E+009 days)
    Half-Life from Model Lake : 3.863E+011  hours   (1.61E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       1.8e-005        6.16         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement