ChemSpider 2D Image | 2-{[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-benzimidazole | C18H17N5S

2-{[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-benzimidazole

  • Molecular FormulaC18H17N5S
  • Average mass335.426 Da
  • Monoisotopic mass335.120453 Da
  • ChemSpider ID668791

More details:

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

1H-Benzimidazole, 2-[[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl]- [ACD/Index Name]
2-{[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{[(4-Éthyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzoimidazole, 2-(4-ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-benzoimidazole
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-benzimidazole
2-{[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,3-benzodiazole
3-(benzimidazol-2-ylmethylthio)-4-ethyl-5-phenyl-1,2,4-triazole
380427-05-4 [RN]

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

A3397/0144097 [DBID]
IFLab1_003762 [DBID]
ZINC00239862 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 626.4±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.6±32.1 °C
Index of Refraction: 1.718
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 374.54
ACD/KOC (pH 5.5): 2217.50
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.61
ACD/KOC (pH 7.4): 2999.47
Polar Surface Area: 85 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 251.6±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  2.241
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.5112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2177
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1345
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 14.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  152 
   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 = 101.3284 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 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    :  9.078E+005
      Log Koc:  5.958 

 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 = 2.482 (BCF = 303.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+009  hours   (8.398E+007 days)
    Half-Life from Model Lake : 2.199E+010  hours   (9.162E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0243          2.53         1000       
   Water     12.1            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  3.88            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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