ChemSpider 2D Image | 1-Benzyl-2-[(1H-1,2,4-triazol-3-ylsulfanyl)methyl]-1H-benzimidazole | C17H15N5S

1-Benzyl-2-[(1H-1,2,4-triazol-3-ylsulfanyl)methyl]-1H-benzimidazole

  • Molecular FormulaC17H15N5S
  • Average mass321.400 Da
  • Monoisotopic mass321.104828 Da
  • ChemSpider ID645984

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

1-Benzyl-2-[(1H-1,2,4-triazol-3-ylsulfanyl)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Benzyl-2-[(1H-1,2,4-triazol-3-ylsulfanyl)methyl]-1H-benzimidazole [ACD/IUPAC Name]
1-Benzyl-2-[(1H-1,2,4-triazol-3-ylsulfanyl)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Benzyl-2-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1H-benzimidazole
1H-Benzimidazole, 1-(phenylmethyl)-2-[(1H-1,2,4-triazol-5-ylthio)methyl]- [ACD/Index Name]
1H-benzimidazole, 1-(phenylmethyl)-2-[(4H-1,2,4-triazol-3-ylthio)methyl]-
(1-benzyl-1H-benzimidazol-2-yl)methyl 4H-1,2,4-triazol-3-yl sulfide
1-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole
1-Benzyl-2-(2H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-benzoimidazole
1-benzyl-2-[(1H-1,2,4-triazol-5-ylsulfanyl)methyl]-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/15400058 [DBID]
ZINC00174201 [DBID]
ZINC04091473 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 608.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 322.0±34.3 °C
    Index of Refraction: 1.733
    Molar Refractivity: 94.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 432.64
    ACD/KOC (pH 5.5): 2595.17
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 475.01
    ACD/KOC (pH 7.4): 2849.30
    Polar Surface Area: 85 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 236.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-012  (Modified Grain method)
    Subcooled liquid VP: 6.06E-010 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):  7.97
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7226
   Biowin2 (Non-Linear Model)     :   0.5607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2732
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0853
 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):  8.08E-008 Pa (6.06E-010 mm Hg)
  Log Koa (Koawin est  ): 14.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  55.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1635 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.241E+005
      Log Koc:  5.719 

 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 = 2.061 (BCF = 115)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.493E+009  hours   (1.039E+008 days)
    Half-Life from Model Lake :  2.72E+010  hours   (1.133E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00685         2.49         1000       
   Water     11.9            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.07            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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