ChemSpider 2D Image | pyrazolo[1,5-a][1,3,5]triazine-2,4-diol | C5H4N4O2

pyrazolo[1,5-a][1,3,5]triazine-2,4-diol

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID10571693

More details:






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

34683-40-4 [RN]
Pyrazolo[1,5-a][1,3,5]triazin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dione [ACD/IUPAC Name]
Pyrazolo[1,5-a][1,3,5]triazine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
pyrazolo[1,5-a][1,3,5]triazine-2,4-diol
Pyrazolo[1,5-a]-1,3,5-triazine-2,4(1H,3H)-dione [ACD/Index Name]
pyrazolo[1,5-a]-1,3,5-triazine-2,4-diol
[34683-40-4] [RN]
1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
4-hydroxy-1H,2H-pyrazolo[1,5-a][1,3,5]triazin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 2.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.908
    Molar Refractivity: 35.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.30
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.18
    ACD/LogD (pH 7.4): -1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.18
    Polar Surface Area: 76 Å2
    Polarizability: 14.0±0.5 10-24cm3
    Surface Tension: 107.1±7.0 dyne/cm
    Molar Volume: 75.4±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) =  -0.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  420.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  175.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.16E-008  (Modified Grain method)
        Subcooled liquid VP: 2.61E-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):  9711
           log Kow used: -0.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.9346e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.06E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.476E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.50  (KowWin est)
      Log Kaw used:  -9.431  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.931
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6751
       Biowin2 (Non-Linear Model)     :   0.7003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2760
       Biowin6 (MITI Non-Linear Model):   0.1645
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6452
     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):  0.000348 Pa (2.61E-006 mm Hg)
      Log Koa (Koawin est  ): 8.931
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00862 
           Octanol/air (Koa) model:  0.000209 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.237 
           Mackay model           :  0.408 
           Octanol/air (Koa) model:  0.0165 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 201.0000 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.639 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.323 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -0.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  7.97E+007  hours   (3.321E+006 days)
        Half-Life from Model Lake : 8.695E+008  hours   (3.623E+007 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       0.0003          1.28         1000       
       Water     38.8            360          1000       
       Soil      61.1            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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