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

1-[(6-Benzyl[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 ID741624

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

1-[(6-Benzyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[(6-Benzyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[(6-Benzyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[[6-(phenylmethyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]- [ACD/Index Name]
1-({6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}methyl)-1,3-benzodiazole
1-({6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}methyl)-1H-1,3-benzodiazole
3-(benzimidazol-1-ylmethyl)-6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
791806-00-3 [RN]
AC1LI4HF
AGN-PC-0JWZ6U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/43113339 [DBID]
ChemDiv3_015782 [DBID]
MLS000051961 [DBID]
SMR000081167 [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: 1.804
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 55.50
    ACD/KOC (pH 5.5): 517.34
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 101.98
    ACD/KOC (pH 7.4): 950.57
    Polar Surface Area: 89 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 67.3±7.0 dyne/cm
    Molar Volume: 234.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.3552
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.954E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7654
   Biowin2 (Non-Linear Model)     :   0.6144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3476
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0292
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 15.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  1.39E+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 =  63.9044 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.008 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    :  1.855E+005
      Log Koc:  5.268 

 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 = 2.143 (BCF = 139)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.14E+010  hours   (2.142E+009 days)
    Half-Life from Model Lake : 5.607E+011  hours   (2.336E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00162         4.02         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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