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Search term: UHMYOSZMUIJCFW-UHFFFAOYSA-O (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1H-[1,2,4]Triazolo[1,5-a]benzimidazole | C8H6N4

1H-[1,2,4]Triazolo[1,5-a]benzimidazole

  • Molecular FormulaC8H6N4
  • Average mass158.160 Da
  • Monoisotopic mass158.059250 Da
  • ChemSpider ID682840

More details:

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

1H-[1,2,4]Triazolo[1,5-a]benzimidazol [German] [ACD/IUPAC Name]
1H-[1,2,4]Triazolo[1,5-a]benzimidazole [ACD/Index Name] [ACD/IUPAC Name]
1H-[1,2,4]Triazolo[1,5-a]benzimidazole [French] [ACD/IUPAC Name]
1,2,4-triazolo[1,5-a]benzimidazole
124617-69-2 [RN]
2,3,5,7-tetraazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaene
2,3,5,7-tetraazatricyclo[6.4.0.0?,?]dodeca-1(12),3,6,8,10-pentaene
3,4-Dihydro[1,2,4]triazolo[1,5-A][3,1]benzimidazol-9-Ium
41029-35-0 [RN]
4H-[1,2,4]triazolo[1,5-a]benzimidazole
More...

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

BAS 01843250 [DBID]
ZINC00275078 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.848
Molar Refractivity: 44.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.13
ACD/KOC (pH 5.5): 94.76
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.88
Polar Surface Area: 46 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 71.1±7.0 dyne/cm
Molar Volume: 100.7±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-006  (Modified Grain method)
    Subcooled liquid VP: 9.87E-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):  762.6
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5319.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.381E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -7.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.6851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2857
   Biowin6 (MITI Non-Linear Model):   0.1962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.0132 Pa (9.87E-005 mm Hg)
  Log Koa (Koawin est  ): 8.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.000126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00817 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5000 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  663.7
      Log Koc:  2.822 

 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 = 0.072 (BCF = 1.18)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+006  hours   (6.398E+004 days)
    Half-Life from Model Lake : 1.675E+007  hours   (6.98E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0108          34.2         1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr

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