ChemSpider 2D Image | Pyrazolo[1,5-a][1,3,5]triazin-4(1H)-one | C5H4N4O

Pyrazolo[1,5-a][1,3,5]triazin-4(1H)-one

  • Molecular FormulaC5H4N4O
  • Average mass136.111 Da
  • Monoisotopic mass136.038513 Da
  • ChemSpider ID10511521

More details:






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

54346-27-9 [RN]
Pyrazolo[1,5-a][1,3,5]triazin-4(1H)-on [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a][1,3,5]triazin-4(1H)-one [ACD/IUPAC Name]
Pyrazolo[1,5-a][1,3,5]triazin-4(1H)-one [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]-1,3,5-triazin-4(3H)-one [ACD/Index Name]
??pyrazolo[1,5-a][1,3,5]triazin-4(3h)-one
1H,4H-pyrazolo[1,5-a][1,3,5]triazin-4-one
3H,4H-pyrazolo[1,5-a][1,3,5]triazin-4-one
3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
6H-pyrazolo[1,5-a][1,3,5]triazin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC168461 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.836
Molar Refractivity: 34.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.58
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.35
Polar Surface Area: 59 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 84.9±7.0 dyne/cm
Molar Volume: 78.0±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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  4.36e+004
       log Kow used: -1.18 (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 :   6.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.585E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -8.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3361
   Biowin6 (MITI Non-Linear Model):   0.2154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6847
 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):  0.000837 Pa (6.28E-006 mm Hg)
  Log Koa (Koawin est  ): 7.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00358 
       Octanol/air (Koa) model:  6.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.000513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9454 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.169 (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: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+007  hours   (4.598E+005 days)
    Half-Life from Model Lake : 1.204E+008  hours   (5.016E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00169         4.85         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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