ChemSpider 2D Image | Benzimidazole, 1-(2-phenylethyl)-2-(1-phenyl-5-tetrazolylthiomethyl)- | C23H20N6S

Benzimidazole, 1-(2-phenylethyl)-2-(1-phenyl-5-tetrazolylthiomethyl)-

  • Molecular FormulaC23H20N6S
  • Average mass412.510 Da
  • Monoisotopic mass412.147003 Da
  • ChemSpider ID495726

More details:

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

1-(2-Phenylethyl)-2-([(1-phenyl-1H-tetraazol-5-yl)sulfanyl]methyl)-1H-benzimidazole
1-(2-Phenylethyl)-2-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Phenylethyl)-2-{[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]methyl}-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Phényléthyl)-2-{[(1-phényl-1H-tétrazol-5-yl)sulfanyl]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-phenylethyl)-2-[[(1-phenyl-1H-tetrazol-5-yl)thio]methyl]- [ACD/Index Name]
Benzimidazole, 1-(2-phenylethyl)-2-(1-phenyl-5-tetrazolylthiomethyl)-
1-(2-phenylethyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzimidazole
1-(2-phenylethyl)-2-{[(1-phenyl-1H-tetrazol-5-yl)thio]methyl}-1H-benzimidazole
1-PHENETHYL-2-[(1-PHENYLTETRAZOL-5-YL)SULFANYLMETHYL]BENZIMIDAZOLE
1-phenyl-5-{[1-(2-phenylethyl)benzimidazol-2-yl]methylthio}-1,2,3,4-tetraazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 657.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.7±34.3 °C
    Index of Refraction: 1.715
    Molar Refractivity: 123.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3239.69
    ACD/KOC (pH 5.5): 10749.39
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3894.12
    ACD/KOC (pH 7.4): 12920.83
    Polar Surface Area: 87 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 315.0±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-014  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.1322
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.936E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -13.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8620
   Biowin2 (Non-Linear Model)     :   0.7902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4620
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1667
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 18.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  7.73E+005 
   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 = 107.9145 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.189 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    :  3.728E+007
      Log Koc:  7.571 

 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 = 3.165 (BCF = 1464)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+012  hours   (6.094E+010 days)
    Half-Life from Model Lake : 1.596E+013  hours   (6.648E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000641        2.38         1000       
   Water     8.07            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


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