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Search term: AQTRWCPNROUMPO (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Pyrrolo[2,1-f][1,2,4]triazine-2,4(1H,3H)-dione | C6H5N3O2

Pyrrolo[2,1-f][1,2,4]triazine-2,4(1H,3H)-dione

  • Molecular FormulaC6H5N3O2
  • Average mass151.123 Da
  • Monoisotopic mass151.038177 Da
  • ChemSpider ID13080464

More details:






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

1H,2H,3H,4H-Pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
918538-04-2 [RN]
Pyrrolo[2,1-f][1,2,4]triazin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazine-2,4(1H,3H)-dione [ACD/Index Name] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazine-2,4(1H,3H)-dione [French] [ACD/Index Name] [ACD/IUPAC Name]
??pyrrolo[2,1-f][1,2,4]triazine-2,4(1h,3h)-dione
[918538-04-2] [RN]
1H,3H-PYRROLO[2,1-F][1,2,4]TRIAZINE-2,4-DIONE
1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione
54449-30-8 [RN]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.793
    Molar Refractivity: 36.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.55
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.60
    ACD/LogD (pH 7.4): -1.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 82.3±7.0 dyne/cm
    Molar Volume: 86.8±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) =  -0.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  415.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  172.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
        Subcooled liquid VP: 3.55E-006 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):  7019
           log Kow used: -0.33 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  26388 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.46E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.946E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.33  (KowWin est)
      Log Kaw used:  -10.849  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.519
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6756
       Biowin2 (Non-Linear Model)     :   0.7032
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8652  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6297  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2872
       Biowin6 (MITI Non-Linear Model):   0.1859
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5498
     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):  0.000473 Pa (3.55E-006 mm Hg)
      Log Koa (Koawin est  ): 10.519
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00634 
           Octanol/air (Koa) model:  0.00811 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.186 
           Mackay model           :  0.336 
           Octanol/air (Koa) model:  0.393 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 101.2750 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
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  20.13
          Log Koc:  1.304 
    
     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: -0.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.08E+009  hours   (8.668E+007 days)
        Half-Life from Model Lake : 2.269E+010  hours   (9.456E+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       1.06e-005       2.53         1000       
       Water     38.8            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 581 hr
    
    
    
    
                        

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