ChemSpider 2D Image | 4-Fluoro-N-[1-(4-methoxybenzyl)-2,5,6-trimethyl-1H-benzimidazol-4-yl]benzenesulfonamide | C24H24FN3O3S

4-Fluoro-N-[1-(4-methoxybenzyl)-2,5,6-trimethyl-1H-benzimidazol-4-yl]benzenesulfonamide

  • Molecular FormulaC24H24FN3O3S
  • Average mass453.529 Da
  • Monoisotopic mass453.152252 Da
  • ChemSpider ID3574454

More details:

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

4-Fluor-N-[1-(4-methoxybenzyl)-2,5,6-trimethyl-1H-benzimidazol-4-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[1-(4-methoxybenzyl)-2,5,6-trimethyl-1H-benzimidazol-4-yl]benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-[1-(4-méthoxybenzyl)-2,5,6-triméthyl-1H-benzimidazol-4-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro-N-[1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-1H-benzimidazol-4-yl]- [ACD/Index Name]
338964-23-1 [RN]
4-fluoro-N-[1-(4-methoxybenzyl)-2,5,6-trimethyl-1H-1,3-benzimidazol-4-yl]benzenesulfonamide
4-fluoro-N-{1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-1H-1,3-benzodiazol-4-yl}benzene-1-sulfonamide
MFCD00232139 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 650.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.5±34.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 123.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 1895.73
    ACD/KOC (pH 5.5): 6406.50
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2449.31
    ACD/KOC (pH 7.4): 8277.28
    Polar Surface Area: 82 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 351.0±7.0 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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-014  (Modified Grain method)
    Subcooled liquid VP: 9.56E-012 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):  0.001992
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.003E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -9.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0176
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5073  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2815
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0470
 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):  1.27E-009 Pa (9.56E-012 mm Hg)
  Log Koa (Koawin est  ): 16.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+003 
       Octanol/air (Koa) model:  1.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.8925 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.557E+006
      Log Koc:  6.192 

 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 = 4.576 (BCF = 3.767e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.928E+008  hours   (2.053E+007 days)
    Half-Life from Model Lake : 5.376E+009  hours   (2.24E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.00479         1.12         1000       
   Water     0.875           4.32e+003    1000       
   Soil      41.4            8.64e+003    1000       
   Sediment  57.7            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

    Click to predict properties on the Chemicalize site


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