ChemSpider 2D Image | N-(4-Fluorobenzyl)-2,4-dimethylbenzenesulfonamide | C15H16FNO2S

N-(4-Fluorobenzyl)-2,4-dimethylbenzenesulfonamide

  • Molecular FormulaC15H16FNO2S
  • Average mass293.356 Da
  • Monoisotopic mass293.088562 Da
  • ChemSpider ID1914085

More details:

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

Benzenesulfonamide, N-[(4-fluorophenyl)methyl]-2,4-dimethyl- [ACD/Index Name]
N-(4-Fluorbenzyl)-2,4-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-2,4-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-2,4-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
[(2,4-dimethylphenyl)sulfonyl][(4-fluorophenyl)methyl]amine
794538-95-7 [RN]
MFCD05108258
N-(4-Fluoro-benzyl)-2,4-dimethyl-benzenesulfonamide
N-[(4-fluorophenyl)methyl]-2,4-dimethylbenzenesulfonamide

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

ZINC03452163 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.3±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 77.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 219.30
    ACD/KOC (pH 5.5): 1649.37
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.26
    ACD/KOC (pH 7.4): 1649.10
    Polar Surface Area: 55 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 237.5±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  7.067
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0928
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9942  (months      )
   Biowin4 (Primary Survey Model) :   3.3009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0585
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5828
 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):  0.000763 Pa (5.72E-006 mm Hg)
  Log Koa (Koawin est  ): 9.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.000392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.0304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7749 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.87E+004
      Log Koc:  4.588 

 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 = 2.256 (BCF = 180.3)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9462  hours   (394.3 days)
    Half-Life from Model Lake : 1.034E+005  hours   (4307 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.215           17.4         1000       
   Water     11.4            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  2.31            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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