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Search term: UWTXTJWEYKRBSW-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2,5-Dichloro-N-(3-chloro-4-fluorophenyl)benzenesulfonamide | C12H7Cl3FNO2S

2,5-Dichloro-N-(3-chloro-4-fluorophenyl)benzenesulfonamide

  • Molecular FormulaC12H7Cl3FNO2S
  • Average mass354.612 Da
  • Monoisotopic mass352.924713 Da
  • ChemSpider ID952148

More details:

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

2,5-Dichlor-N-(3-chlor-4-fluorphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzene-1-sulfonamide
2,5-Dichloro-N-(3-chloro-4-fluorophenyl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Dichloro-N-(3-chloro-4-fluoro-phenyl)-benzenesulfonamide
2,5-Dichloro-N-(3-chloro-4-fluorophényl)benzènesulfonamide [French] [ACD/IUPAC Name]
330468-69-4 [RN]
Benzenesulfonamide, 2,5-dichloro-N-(3-chloro-4-fluorophenyl)- [ACD/Index Name]
[(2,5-dichlorophenyl)sulfonyl](3-chloro-4-fluorophenyl)amine
MFCD01213890

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

BAS 00627788 [DBID]
ZINC00854671 [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: 464.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.6±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 78.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2823.64
    ACD/KOC (pH 5.5): 10005.43
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 379.30
    ACD/KOC (pH 7.4): 1344.01
    Polar Surface Area: 55 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 218.6±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.4943
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.125E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -5.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7785
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3888  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2576
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9433
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.00318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2145 E-12 cm3/molecule-sec
      Half-Life =     1.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7717
      Log Koc:  3.887 

 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 = 2.970 (BCF = 932.9)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9935  hours   (413.9 days)
    Half-Life from Model Lake : 1.085E+005  hours   (4522 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0779          25.1         1000       
   Water     4.11            4.32e+003    1000       
   Soil      84              8.64e+003    1000       
   Sediment  11.9            3.89e+004    0          
     Persistence Time: 6.72e+003 hr

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