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ChemSpider 2D Image | 3-(2-Furyl)[1,2,4]triazino[4,3-a]benzimidazol-4(1H)-one | C13H8N4O2

3-(2-Furyl)[1,2,4]triazino[4,3-a]benzimidazol-4(1H)-one

  • Molecular FormulaC13H8N4O2
  • Average mass252.228 Da
  • Monoisotopic mass252.064728 Da
  • ChemSpider ID8999974

More details:

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

[1,2,4]Triazino[4,3-a]benzimidazol-4(1H)-one, 3-(2-furanyl)- [ACD/Index Name]
3-(2-Furyl)[1,2,4]triazino[4,3-a]benzimidazol-4(1H)-on [German] [ACD/IUPAC Name]
3-(2-Furyl)[1,2,4]triazino[4,3-a]benzimidazol-4(1H)-one [ACD/IUPAC Name]
3-(2-Furyl)[1,2,4]triazino[4,3-a]benzimidazol-4(1H)-one [French] [ACD/IUPAC Name]
3-(furan-2-yl)[1,2,4]triazino[4,3-a]benzimidazol-4(10H)-one
3-furan-2-yl-10H-benzo[4,5]imidazo[2,1-c][1,2,4]triazin-4-one
CHEMBL7608

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

Density: 1.6±0.1 g/cm3
Boiling Point: 453.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.3±26.5 °C
Index of Refraction: 1.811
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.60
ACD/KOC (pH 5.5): 402.54
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.68
ACD/KOC (pH 7.4): 403.58
Polar Surface Area: 72 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 71.5±7.0 dyne/cm
Molar Volume: 156.6±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 2.23E-008 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):  1078
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6075.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.650E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -8.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6275
   Biowin2 (Non-Linear Model)     :   0.3605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0193
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (Koawin est  ): 10.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.2267 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.627 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2670
      Log Koc:  3.426 

 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 = 0.498 (BCF = 3.148)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+007  hours   (4.651E+005 days)
    Half-Life from Model Lake : 1.218E+008  hours   (5.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0271          0.888        1000       
   Water     35.2            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 920 hr

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