ChemSpider 2D Image | 2-(Benzylsulfonyl)-1-[2-(4-methoxyphenoxy)ethyl]-1H-benzimidazole | C23H22N2O4S

2-(Benzylsulfonyl)-1-[2-(4-methoxyphenoxy)ethyl]-1H-benzimidazole

  • Molecular FormulaC23H22N2O4S
  • Average mass422.497 Da
  • Monoisotopic mass422.130035 Da
  • ChemSpider ID919137

More details:

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

1-[2-(4-Methoxy-phenoxy)-ethyl]-2-phenylmethanesulfonyl-1H-benzoimidazole
1H-Benzimidazole, 1-[2-(4-methoxyphenoxy)ethyl]-2-[(phenylmethyl)sulfonyl]- [ACD/Index Name]
2-(Benzylsulfonyl)-1-[2-(4-methoxyphenoxy)ethyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Benzylsulfonyl)-1-[2-(4-methoxyphenoxy)ethyl]-1H-benzimidazole [ACD/IUPAC Name]
2-(Benzylsulfonyl)-1-[2-(4-méthoxyphénoxy)éthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
2-benzylsulfonyl-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
632298-44-3 [RN]
AC1LL2WV
AGN-PC-0K07A6
AKOS000640566
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/41345513 [DBID]
BAS 05033489 [DBID]
ChemDiv2_005267 [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: 648.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.8±34.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 117.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 930.61
    ACD/KOC (pH 5.5): 4641.13
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 930.77
    ACD/KOC (pH 7.4): 4641.92
    Polar Surface Area: 79 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 336.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-014  (Modified Grain method)
    Subcooled liquid VP: 2.94E-011 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):  1.093
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -11.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9383
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1713  (months      )
   Biowin4 (Primary Survey Model) :   3.3973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0040
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1348
 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):  3.92E-009 Pa (2.94E-011 mm Hg)
  Log Koa (Koawin est  ): 15.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  765 
       Octanol/air (Koa) model:  895 
   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 =  49.5345 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.591 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    :  1.324E+005
      Log Koc:  5.122 

 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 = 2.282 (BCF = 191.5)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.421E+010  hours   (1.009E+009 days)
    Half-Life from Model Lake : 2.642E+011  hours   (1.101E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0116          5.18         1000       
   Water     9.07            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


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