ChemSpider 2D Image | 9-Ethyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a]benzimidazole | C12H14N4S

9-Ethyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a]benzimidazole

  • Molecular FormulaC12H14N4S
  • Average mass246.331 Da
  • Monoisotopic mass246.093918 Da
  • ChemSpider ID1063849

More details:

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

9-Ethyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a]benzimidazol [German] [ACD/IUPAC Name]
9-Ethyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a]benzimidazole [ACD/IUPAC Name]
9-Éthyl-3-(éthylsulfanyl)-9H-[1,2,4]triazolo[4,3-a]benzimidazole [French] [ACD/IUPAC Name]
9H-1,2,4-Triazolo[4,3-a]benzimidazole, 9-ethyl-3-(ethylthio)- [ACD/Index Name]
4-ethyl-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]benzimidazole
717864-90-9 [RN]
9-ethyl-3-(ethylthio)-9H-[1,2,4]triazolo[4,3-a]benzimidazole
9-Ethyl-3-ethylsulfanyl-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole
9-ethyl-3-ethylthio-9-hydro-1,2,4-triazolo[4,3-a]benzimidazole
ethyl 9-ethyl-9H-[1,2,4]triazolo[4,3-a]benzimidazol-3-yl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3806/0161584 [DBID]
AR-422/42875228 [DBID]
ChemDiv3_009404 [DBID]
ZINC01079896 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 71.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 149.97
    ACD/KOC (pH 5.5): 1243.07
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 155.70
    ACD/KOC (pH 7.4): 1290.59
    Polar Surface Area: 60 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 184.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 3.21E-005 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):  0.3245
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4250
   Biowin2 (Non-Linear Model)     :   0.0623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2043  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0270
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7277
 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):  0.00428 Pa (3.21E-005 mm Hg)
  Log Koa (Koawin est  ): 14.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000701 
       Octanol/air (Koa) model:  30.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0247 
       Mackay model           :  0.0531 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.1044 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+004
      Log Koc:  4.169 

 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 = 2.702 (BCF = 503.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+008  hours   (7.406E+006 days)
    Half-Life from Model Lake : 1.939E+009  hours   (8.079E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       3.7e-005        2.12         1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.38            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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