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Search term: MF = 'C_{12}H_{7}Cl_{4}NO_{2}S'
ChemSpider 2D Image | 2,4,5-Trichloro-N-(2-chlorophenyl)benzenesulfonamide | C12H7Cl4NO2S

2,4,5-Trichloro-N-(2-chlorophenyl)benzenesulfonamide

  • Molecular FormulaC12H7Cl4NO2S
  • Average mass371.066 Da
  • Monoisotopic mass368.895172 Da
  • ChemSpider ID1639837

More details:

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

2,4,5-Trichlor-N-(2-chlorphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,4,5-Trichloro-N-(2-chlorophenyl)benzenesulfonamide [ACD/IUPAC Name]
2,4,5-Trichloro-N-(2-chlorophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2,4,5-trichloro-N-(2-chlorophenyl)- [ACD/Index Name]
(2-chlorophenyl)[(2,4,5-trichlorophenyl)sulfonyl]amine
4821-33-4 [RN]

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

ZINC02840589 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 483.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.0±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5723.09
ACD/KOC (pH 5.5): 16552.91
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 722.23
ACD/KOC (pH 7.4): 2088.92
Polar Surface Area: 55 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 226.4±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-009  (Modified Grain method)
    Subcooled liquid VP: 5.11E-007 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):  0.1639
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -5.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1588
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5528  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6510  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3178
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3456
 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):  6.81E-005 Pa (5.11E-007 mm Hg)
  Log Koa (Koawin est  ): 10.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5151 E-12 cm3/molecule-sec
      Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7878
      Log Koc:  3.896 

 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 = 3.312 (BCF = 2050)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+004  hours   (669.5 days)
    Half-Life from Model Lake : 1.754E+005  hours   (7310 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.0562          20.5         1000       
   Water     3.08            4.32e+003    1000       
   Soil      73.2            8.64e+003    1000       
   Sediment  23.6            3.89e+004    0          
     Persistence Time: 7.81e+003 hr

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