ChemSpider 2D Image | 1-{[6-(2-Methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-benzimidazole | C18H14N6S

1-{[6-(2-Methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-benzimidazole

  • Molecular FormulaC18H14N6S
  • Average mass346.409 Da
  • Monoisotopic mass346.100067 Da
  • ChemSpider ID2411202

More details:

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

1-{[6-(2-Methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-{[6-(2-Methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-benzimidazole [ACD/IUPAC Name]
1-{[6-(2-Méthylphényl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[[6-(2-methylphenyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]- [ACD/Index Name]
1-{[6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl}-1H-1,3-benzodiazole
3-(benzimidazol-1-ylmethyl)-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
825605-01-4 [RN]

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

AO-365/43113315 [DBID]
BAS 10124074 [DBID]
ZINC04384018 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.806
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 155.32
    ACD/KOC (pH 5.5): 1101.65
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 267.10
    ACD/KOC (pH 7.4): 1894.44
    Polar Surface Area: 89 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 65.3±7.0 dyne/cm
    Molar Volume: 233.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  0.318
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6373
   Biowin2 (Non-Linear Model)     :   0.2086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2587
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4019
 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):  8.32E-009 Pa (6.24E-011 mm Hg)
  Log Koa (Koawin est  ): 15.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  1.67E+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 =  54.7908 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.343 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    :  1.697E+005
      Log Koc:  5.230 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.395E+010  hours   (2.248E+009 days)
    Half-Life from Model Lake : 5.885E+011  hours   (2.452E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00368         4.68         1000       
   Water     11.4            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.49            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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