ChemSpider 2D Image | 2-({[4-(2-Methyl-2-propen-1-yl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole | C19H18N6S

2-({[4-(2-Methyl-2-propen-1-yl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole

  • Molecular FormulaC19H18N6S
  • Average mass362.451 Da
  • Monoisotopic mass362.131378 Da
  • ChemSpider ID12249019

More details:

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

1H-Benzimidazole, 2-[[[4-(2-methyl-2-propen-1-yl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]methyl]- [ACD/Index Name]
2-({[4-(2-Methyl-2-propen-1-yl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-({[4-(2-Methyl-2-propen-1-yl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole [ACD/IUPAC Name]
2-({[4-(2-Méthyl-2-propén-1-yl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-({[4-(2-Methylprop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-benzimidazole
2-({[4-(2-methylprop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-1,3-benzodiazole
3-(benzimidazol-2-ylmethylthio)-4-(2-methylprop-2-enyl)-5-(4-pyridyl)-1,2,4-triazole

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 357.0±34.3 °C
Index of Refraction: 1.715
Molar Refractivity: 106.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 137.10
ACD/KOC (pH 5.5): 1080.58
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.15
ACD/KOC (pH 7.4): 1459.26
Polar Surface Area: 98 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 271.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-014  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  2.705
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4204
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1840  (months      )
   Biowin4 (Primary Survey Model) :   3.3061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3274
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5057
 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):  5.29E-009 Pa (3.97E-011 mm Hg)
  Log Koa (Koawin est  ): 17.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  567 
       Octanol/air (Koa) model:  3.94E+004 
   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 = 149.9525 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  2.589E+006
      Log Koc:  6.413 

 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 = 2.261 (BCF = 182.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+012  hours   (4.3E+010 days)
    Half-Life from Model Lake : 1.126E+013  hours   (4.691E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000207        1.59         1000       
   Water     8.7             1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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