ChemSpider 2D Image | pyrazolo[1,5-a]pyrimidin-5-ol | C6H5N3O

pyrazolo[1,5-a]pyrimidin-5-ol

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID19879360

More details:

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

29274-22-4 [RN]
5-Hydroxypyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidin-5(4H)-on [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-5(4H)-one [ACD/Index Name] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-5(4H)-one [French] [ACD/Index Name] [ACD/IUPAC Name]
pyrazolo[1,5-a]pyrimidin-5-ol [ACD/Index Name] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-5-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-5-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
[29274-22-4] [RN]
[68176-11-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD02183524 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    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: 0.18
    ACD/LogD (pH 5.5): -2.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000544  (Modified Grain method)
    Subcooled liquid VP: 0.00267 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):  1.218e+004
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34408 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.941E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -10.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7990
   Biowin2 (Non-Linear Model)     :   0.8806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4072
   Biowin6 (MITI Non-Linear Model):   0.3998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  0.356 Pa (0.00267 mm Hg)
  Log Koa (Koawin est  ): 11.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-006 
       Octanol/air (Koa) model:  0.0628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000304 
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000489 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.96
      Log Koc:  1.278 

 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 = 0.073 (BCF = 1.183)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.112E+008  hours   (2.963E+007 days)
    Half-Life from Model Lake : 7.758E+009  hours   (3.233E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.14e-005       1.28         1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr

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