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Search term: 8041057 (Found by CSID)
ChemSpider 2D Image | N-[2-(4-Phenoxybenzyl)-1H-benzimidazol-6-yl]methanesulfonamide | C21H19N3O3S

N-[2-(4-Phenoxybenzyl)-1H-benzimidazol-6-yl]methanesulfonamide

  • Molecular FormulaC21H19N3O3S
  • Average mass393.459 Da
  • Monoisotopic mass393.114716 Da
  • ChemSpider ID8041057

More details:

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

Methanesulfonamide, N-[2-[(4-phenoxyphenyl)methyl]-1H-benzimidazol-6-yl]- [ACD/Index Name]
N-[2-(4-Phenoxybenzyl)-1H-benzimidazol-6-yl]methanesulfonamide [ACD/IUPAC Name]
N-[2-(4-Phénoxybenzyl)-1H-benzimidazol-6-yl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(4-Phenoxybenzyl)-1H-benzimidazol-6-yl]methansulfonamid [German] [ACD/IUPAC Name]
N-[2-(4-Phenoxy-benzyl)-3H-benzoimidazol-5-yl]-methanesulfonamide
N-[2-(4-phenoxybenzyl)benzimidazol-5-yl]methanesulfonamide
N-[2-(4-phenoxybenzyl)benzimidazol-5-yl]methanesulphonamide
XK2
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzimidazoles that is 1H-benzimidazole substituted by 4-phenoxybenzyl and (methylsulfonyl)amino groups at positions 2 and 6, respectively. It is a potent antagonist of the Gl uN2B subunit of the N-methyl-D-aspartate (NMDA) receptor. ChEBI CHEBI:177876

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

Density: 1.4±0.1 g/cm3
Boiling Point: 659.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.5±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 108.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 366.89
ACD/KOC (pH 5.5): 2215.45
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 373.34
ACD/KOC (pH 7.4): 2254.43
Polar Surface Area: 92 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 285.6±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-015  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.3003
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8749
   Biowin2 (Non-Linear Model)     :   0.8855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2187  (months      )
   Biowin4 (Primary Survey Model) :   3.2935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2199
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1142
 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):  8.2E-010 Pa (6.15E-012 mm Hg)
  Log Koa (Koawin est  ): 15.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+003 
       Octanol/air (Koa) model:  2.13E+003 
   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 = 212.9098 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  1.834E+005
      Log Koc:  5.263 

 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 = 2.951 (BCF = 892.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.493E+009  hours   (3.122E+008 days)
    Half-Life from Model Lake : 8.174E+010  hours   (3.406E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0236          1.21         1000       
   Water     9.97            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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