ChemSpider 2D Image | 2,5-Difluoro-N-(4-methylbenzyl)benzenesulfonamide | C14H13F2NO2S

2,5-Difluoro-N-(4-methylbenzyl)benzenesulfonamide

  • Molecular FormulaC14H13F2NO2S
  • Average mass297.320 Da
  • Monoisotopic mass297.063507 Da
  • ChemSpider ID4970232

More details:

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

2,5-Difluor-N-(4-methylbenzyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Difluoro-N-(4-methylbenzyl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Difluoro-N-(4-méthylbenzyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-difluoro-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
[(2,5-difluorophenyl)sulfonyl][(4-methylphenyl)methyl]amine
2,5-Difluoro-N-(4-methyl-benzyl)-benzenesulfonamide
2,5-difluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
899587-25-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD05108215

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

ZINC06728947 [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: 426.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.0±31.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 73.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.63
    ACD/KOC (pH 5.5): 1406.96
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.35
    ACD/KOC (pH 7.4): 1404.73
    Polar Surface Area: 55 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 225.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  13.26
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.216E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -5.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9593
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0943
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2110
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 8.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2000 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (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 = 1.989 (BCF = 97.48)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9016  hours   (375.6 days)
    Half-Life from Model Lake :  9.85E+004  hours   (4104 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0873          16.9         1000       
   Water     6.39            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.676           3.89e+004    0          
     Persistence Time: 5.17e+003 hr

    Click to predict properties on the Chemicalize site


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