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ChemSpider 2D Image | 4-Bromo-N-(3-fluoro-4-methylphenyl)benzenesulfonamide | C13H11BrFNO2S

4-Bromo-N-(3-fluoro-4-methylphenyl)benzenesulfonamide

  • Molecular FormulaC13H11BrFNO2S
  • Average mass344.199 Da
  • Monoisotopic mass342.967773 Da
  • ChemSpider ID12778299

More details:






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

4-Brom-N-(3-fluor-4-methylphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-(3-fluoro-4-methylphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-(3-fluoro-4-méthylphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-N-(3-fluoro-4-methylphenyl)- [ACD/Index Name]
4-???bromo-???n-???(3-???fluoro-???4-???methylphenyl)???-benzenesulfonamide
439934-35-7 [RN]
4-BROMO-N-(3-FLUORO-4-METHYLPHENYL)BENZENE-1-SULFONAMIDE
4-bromo-n-(3-fluoro-4-methylphenyl)-benzenesulfonamide
4-Bromo-N-(3-fluoro-4-methyl-phenyl)-benzenesulfonamide
4-bromo-n-(3-fluoro-4-methylphenyl)-benzenesulfonamide???ws203369???
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 424.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 653.71
ACD/KOC (pH 5.5): 3578.66
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 223.36
ACD/KOC (pH 7.4): 1222.75
Polar Surface Area: 55 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 215.2±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  1.516
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.973E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2820
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8207  (months      )
   Biowin4 (Primary Survey Model) :   3.1426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0287
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 9.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.000931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.0693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9012 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (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 = 2.588 (BCF = 387)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9054  hours   (377.2 days)
    Half-Life from Model Lake : 9.892E+004  hours   (4122 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0845          3.9          1000       
   Water     11.9            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  6.87            1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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