ChemSpider 2D Image | 5H-pyrazolo[1,5-d][1,2,4]triazin-4-one | C5H4N4O

5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

  • Molecular FormulaC5H4N4O
  • Average mass136.111 Da
  • Monoisotopic mass136.038513 Da
  • ChemSpider ID509181

More details:

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

4H,5H-PYRAZOLO[1,5-D][1,2,4]TRIAZIN-4-ONE
56976-88-6 [RN]
5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
Pyrazolo[1,5-d][1,2,4]triazin-4(5H)-on [German] [ACD/IUPAC Name]
Pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one [ACD/Index Name] [ACD/IUPAC Name]
Pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one [French] [ACD/IUPAC Name]
1,2-dihydro-1-oxopyrazolo<1,5-d>-1,2,4-triazine
5H-pyrazolo[1,5-d]1,2,4-triazin-4-one
AC1LBNJ8
AmbscX-046497
More...

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

ZERO/003162 [DBID]
ZINC00501376 [DBID]

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: 1.836
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): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.50
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.50
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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-006  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  2.584e+004
       log Kow used: -0.92 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.009
      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):  0.00585 Pa (4.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000513 
       Octanol/air (Koa) model:  2.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  0.002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2573 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.26
      Log Koc:  1.052 

 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+007  hours   (9.882E+005 days)
    Half-Life from Model Lake : 2.587E+008  hours   (1.078E+007 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       0.000693        6.38         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement