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ChemSpider 2D Image | 4-Fluoro-N-(4-methylbenzyl)benzenesulfonamide | C14H14FNO2S

4-Fluoro-N-(4-methylbenzyl)benzenesulfonamide

  • Molecular FormulaC14H14FNO2S
  • Average mass279.330 Da
  • Monoisotopic mass279.072937 Da
  • ChemSpider ID650080

More details:

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

4-Fluor-N-(4-methylbenzyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-(4-methylbenzyl)benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-(4-methyl-benzyl)-benzenesulfonamide
4-Fluoro-N-(4-méthylbenzyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-FLUORO-N-[(4-METHYLPHENYL)METHYL]BENZENE-1-SULFONAMIDE
4-fluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
Benzenesulfonamide, 4-fluoro-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
[(4-fluorophenyl)sulfonyl][(4-methylphenyl)methyl]amine
4-fluoro-N-(4-methylbenzyl)-1-benzenesulfonamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11635561 [DBID]
BAS 02173116 [DBID]
EU-0009787 [DBID]
ZINC00183465 [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: 418.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.8±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 73.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.72
    ACD/KOC (pH 5.5): 1332.18
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.69
    ACD/KOC (pH 7.4): 1331.93
    Polar Surface Area: 55 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 221.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  24.97
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.862E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -5.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1408
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1001  (months      )
   Biowin4 (Primary Survey Model) :   3.3897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0500
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3065
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 8.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.00961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5459 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.341E+004
      Log Koc:  4.369 

 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 = 1.835 (BCF = 68.33)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+004  hours   (423 days)
    Half-Life from Model Lake : 1.109E+005  hours   (4621 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.214           16.5         1000       
   Water     12.5            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.636           1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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