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ChemSpider 2D Image | 4-Fluoro-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide | C15H16FNO3S

4-Fluoro-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide

  • Molecular FormulaC15H16FNO3S
  • Average mass309.356 Da
  • Monoisotopic mass309.083496 Da
  • ChemSpider ID2866565

More details:

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

4-Fluor-N-[2-(4-methoxyphenyl)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-[2-(4-méthoxyphényl)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
[(4-fluorophenyl)sulfonyl][2-(4-methoxyphenyl)ethyl]amine
4-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzene-1-sulfonamide
MFCD01354464

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

ZINC00168623 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 453.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.3±31.5 °C
    Index of Refraction: 1.563
    Molar Refractivity: 79.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 253.28
    ACD/KOC (pH 5.5): 1828.56
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 253.24
    ACD/KOC (pH 7.4): 1828.21
    Polar Surface Area: 64 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 245.4±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  15.93
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.862E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -6.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0231
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9756  (months      )
   Biowin4 (Primary Survey Model) :   3.4235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0643
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  0.000387 Pa (2.9E-006 mm Hg)
  Log Koa (Koawin est  ): 9.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00776 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3833 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.897E+004
      Log Koc:  4.278 

 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 = 1.854 (BCF = 71.39)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+005  hours   (6255 days)
    Half-Life from Model Lake : 1.638E+006  hours   (6.824E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0352          6.52         1000       
   Water     10.6            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.582           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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