ChemSpider 2D Image | 3-Chloro-N-(4-chlorophenyl)benzenesulfonamide | C12H9Cl2NO2S

3-Chloro-N-(4-chlorophenyl)benzenesulfonamide

  • Molecular FormulaC12H9Cl2NO2S
  • Average mass302.176 Da
  • Monoisotopic mass300.973114 Da
  • ChemSpider ID777526

More details:

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

16937-02-3 [RN]
3-Chlor-N-(4-chlorphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3-Chloro-N-(4-chlorophenyl)benzenesulfonamide [ACD/IUPAC Name]
3-Chloro-N-(4-chlorophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 3-chloro-N-(4-chlorophenyl)- [ACD/Index Name]
3-CHLORO-N-(4-CHLOROPHENYL)BENZENE-1-SULFONAMIDE

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

ZINC00464096 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 441.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.6±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 832.34
ACD/KOC (pH 5.5): 4273.90
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 487.13
ACD/KOC (pH 7.4): 2501.33
Polar Surface Area: 55 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 202.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  5.343
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2388
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1182  (months      )
   Biowin4 (Primary Survey Model) :   3.0811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1087
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.000568 Pa (4.26E-006 mm Hg)
  Log Koa (Koawin est  ): 9.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.00039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.0303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7481 E-12 cm3/molecule-sec
      Half-Life =     0.839 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2823
      Log Koc:  3.451 

 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 = 2.319 (BCF = 208.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7953  hours   (331.4 days)
    Half-Life from Model Lake : 8.691E+004  hours   (3621 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.241           20.1         1000       
   Water     11.3            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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