ChemSpider 2D Image | N-(2,4-dichlorobenzoyl)-4-chlorophenylsulfonamide | C13H8Cl3NO3S

N-(2,4-dichlorobenzoyl)-4-chlorophenylsulfonamide

  • Molecular FormulaC13H8Cl3NO3S
  • Average mass364.632 Da
  • Monoisotopic mass362.929047 Da
  • ChemSpider ID8197285

More details:

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

2,4-Dichlor-N-[(4-chlorphenyl)sulfonyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[(4-chlorophenyl)sulfonyl]benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-[(4-chlorophényl)sulfonyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[(4-chlorophenyl)sulfonyl]- [ACD/Index Name]
N-(2,4-dichlorobenzoyl)-4-chlorophenylsulfonamide
2,4-Dichloro-N-(4-chlorophenyl)sulfonylbenzamide
477844-47-6 [RN]
4-Chloro-N-(2,4-dichloro-benzoyl)-benzenesulfonamide

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: 1.625
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 8.72
ACD/KOC (pH 5.5): 57.88
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 23.03
Polar Surface Area: 72 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 235.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  1.453
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0267
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7736  (months      )
   Biowin4 (Primary Survey Model) :   2.8256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2966
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0387
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  0.771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6728 E-12 cm3/molecule-sec
      Half-Life =     1.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5374
      Log Koc:  3.730 

 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 = 2.493 (BCF = 310.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+007  hours   (4.235E+005 days)
    Half-Life from Model Lake : 1.109E+008  hours   (4.62E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0506          38.5         1000       
   Water     8.63            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  3.73            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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