ChemSpider 2D Image | Oxypurinol | C5H4N4O2

Oxypurinol

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID4483

More details:






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

1H-Pyrazolo(3,4-d)pyrimidine-4,6(5H,7H)-dione
1H-Pyrazolo[3,4-d]pyrimidin-4,6(2H,5H)-dion
1H-Pyrazolo[3,4-d]pyrimidin-4,6(5H,7H)-dion [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione [French] [ACD/IUPAC Name]
2465-59-0 [RN]
4-Hydroxy-1,2-dihydro-6H-pyrazolo[3,4-d]pyrimidin-6-on [German] [ACD/IUPAC Name]
4-Hydroxy-1,2-dihydro-6H-pyrazolo[3,4-d]pyrimidin-6-one [ACD/IUPAC Name]
4-Hydroxy-1,2-dihydro-6H-pyrazolo[3,4-d]pyrimidin-6-one [French] [ACD/IUPAC Name]
6H-Pyrazolo[3,4-d]pyrimidin-6-one, 1,2-dihydro-4-hydroxy- [ACD/Index Name]
More...

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

AI3-50432 [DBID]
AIDS224399 [DBID]
AIDS-224399 [DBID]
BW 555 [DBID]
C07599 [DBID]
D02365 [DBID]
EPA Pesticide Chemical Code 447509 [DBID]
NSC 76239 [DBID]
NSC76239 [DBID]
O6881_SIGMA [DBID]
More...

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

Density: 2.2±0.1 g/cm3
Boiling Point: 379.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.6±6.0 kJ/mol
Flash Point: 183.5±23.2 °C
Index of Refraction: 1.989
Molar Refractivity: 34.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 117.4±7.0 dyne/cm
Molar Volume: 69.3±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  2.594e+005
       log Kow used: -2.17 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.413E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.125
      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)    :  -0.1072
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7626
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 10.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2490 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.5
      Log Koc:  2.367 

 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: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.823E+010  hours   (2.426E+009 days)
    Half-Life from Model Lake : 6.353E+011  hours   (2.647E+010 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       2.69e-005       1.75         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form