ChemSpider 2D Image | 3,4-Dichloro-N-(4-chlorophenyl)benzenesulfonamide | C12H8Cl3NO2S

3,4-Dichloro-N-(4-chlorophenyl)benzenesulfonamide

  • Molecular FormulaC12H8Cl3NO2S
  • Average mass336.621 Da
  • Monoisotopic mass334.934143 Da
  • ChemSpider ID62704

More details:






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

211-365-2 [EINECS]
3,4-Dichlor-N-(4-chlorphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-(4-chlorophenyl)benzenesulfonamide [ACD/IUPAC Name]
3,4-Dichloro-N-(4-chlorophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 3,4-dichloro-N-(4-chlorophenyl)- [ACD/Index Name]
2-Chloro-3-ethylpyrazine [ACD/IUPAC Name]
3,4-dichloro-N-(4-chlorophenyl)benzenesulphonamide
640-59-5 [RN]
91395-45-8 [RN]
AC1L2C0E
More...

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

AP-845/41116356 [DBID]
ZINC00385923 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 463.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.3±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2747.67
ACD/KOC (pH 5.5): 9947.97
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 641.77
ACD/KOC (pH 7.4): 2323.52
Polar Surface Area: 55 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 214.4±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-006 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):  0.9408
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -5.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0400
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8355  (months      )
   Biowin4 (Primary Survey Model) :   2.8661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2133
   Biowin6 (MITI Non-Linear Model):   0.0009
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 9.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.00236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5405 E-12 cm3/molecule-sec
      Half-Life =     0.853 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4667
      Log Koc:  3.669 

 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 = 2.816 (BCF = 653.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+004  hours   (472.2 days)
    Half-Life from Model Lake : 1.238E+005  hours   (5158 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.195           20.5         1000       
   Water     9.45            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 2.35e+003 hr




                    

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