ChemSpider 2D Image | 2H-pyrazolo[4,3-d]pyrimidin-7-ol | C5H4N4O

2H-pyrazolo[4,3-d]pyrimidin-7-ol

  • Molecular FormulaC5H4N4O
  • Average mass136.111 Da
  • Monoisotopic mass136.038513 Da
  • ChemSpider ID75607

More details:






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

1,6-Dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [ACD/IUPAC Name]
1H-Pyrazolo[4,3-d]pyrimidin-7-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazolo[4,3-d]pyrimidin-7-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
2,6-Dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
2,6-Dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [ACD/IUPAC Name]
2,6-Dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
2H-pyrazolo[4,3-d]pyrimidin-7-ol
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 1,4-dihydro-
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 1,6-dihydro- [ACD/Index Name]
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 2,6-dihydro- [ACD/Index Name]
More...

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

CCRIS 4693 [DBID]
CHEBI:2601 [DBID]
D00224 [DBID]
NSC 79301 [DBID]
NSC79301 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06023]
    • Safety:

      20/21/22 Novochemy [NC-06023]
      20/21/36/37/39 Novochemy [NC-06023]
      GHS07; GHS09 Novochemy [NC-06023]
      H332; H403 Novochemy [NC-06023]
      IRRITANT Matrix Scientific 073003
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-06023]
      Warning Novochemy [NC-06023]
      Xn Novochemy [NC-06023]
  • Gas Chromatography

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

Density: 1.9±0.1 g/cm3
Boiling Point: 559.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.3±22.6 °C
Index of Refraction: 1.903
Molar Refractivity: 33.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.39
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.38
Polar Surface Area: 70 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 91.4±7.0 dyne/cm
Molar Volume: 72.0±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) =  -1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  1e+006
       log Kow used: -1.36 (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 :   2.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.008E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -10.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4490
   Biowin2 (Non-Linear Model)     :   0.3034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7634  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1702
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5023
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 9.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.00105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.0775 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0420 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.41
      Log Koc:  1.351 

 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: -1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+009  hours   (1.138E+008 days)
    Half-Life from Model Lake : 2.981E+010  hours   (1.242E+009 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       9.13e-006       1.18         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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