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ChemSpider 2D Image | pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one | C6H5N3O

pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID8549951

More details:






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

159326-71-3 [RN]
1H,4H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-on [German] [ACD/IUPAC Name]
pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one
Pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
[159326-71-3] [RN]
1355246-93-3 [RN]
1H-pyrrolo[2,1-f][1,2,4]triazin-4-one
2-Methyl-1H-imidazole-4-carboxylic acid [ACD/IUPAC Name]
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 318.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.2±23.2 °C
    Index of Refraction: 1.739
    Molar Refractivity: 36.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.30
    ACD/LogD (pH 5.5): 0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.38
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.38
    Polar Surface Area: 46 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 66.9±7.0 dyne/cm
    Molar Volume: 89.4±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) =  -0.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  378.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
        Subcooled liquid VP: 2.75E-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):  2.559e+005
           log Kow used: -0.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.36E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.334E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.54  (KowWin est)
      Log Kaw used:  -10.016  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.476
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6832
       Biowin2 (Non-Linear Model)     :   0.7484
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9006  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3472
       Biowin6 (MITI Non-Linear Model):   0.2415
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5892
     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):  0.00367 Pa (2.75E-005 mm Hg)
      Log Koa (Koawin est  ): 9.476
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000818 
           Octanol/air (Koa) model:  0.000735 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0287 
           Mackay model           :  0.0614 
           Octanol/air (Koa) model:  0.0555 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 118.3170 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.085 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0451 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1237
          Log Koc:  3.093 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.884E+008  hours   (1.202E+007 days)
        Half-Life from Model Lake : 3.146E+009  hours   (1.311E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       5.74e-005       2.17         1000       
       Water     38.9            360          1000       
       Soil      61.1            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 580 hr
    
    
    
    
                        

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