ChemSpider 2D Image | Allopurinol | C5H4N4O

Allopurinol

  • Molecular FormulaC5H4N4O
  • Average mass136.111 Da
  • Monoisotopic mass136.038513 Da
  • ChemSpider ID2010

More details:



Featured data source



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

1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
315-30-0 [RN]
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro- [ACD/Index Name]
7H-Pyrazolo[3,4-d]pyrimidin-4-ol
Adenock [Trade name]
Allopurin [Trade name]
Allopurinolum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A8003_SIGMA [DBID]
AIDS027531 [DBID]
AIDS-027531 [DBID]
AL-100 [DBID]
BW 56158 [DBID]
CCRIS 626 [DBID]
DivK1c_000685 [DBID]
DRG-0056 [DBID]
EU-0100102 [DBID]
HSDB 3004 [DBID]
More...

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: 1.816
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.91
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 126.4±3.0 dyne/cm
Molar Volume: 80.0±3.0 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) =  -1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  8.234e+005
       log Kow used: -1.14 (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 :   8.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.200E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.14  (KowWin est)
  Log Kaw used:  -11.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.320
      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)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8020
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.00513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1890 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  929.6
      Log Koc:  2.968 

 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: -1.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.055E+009  hours   (3.356E+008 days)
    Half-Life from Model Lake : 8.787E+010  hours   (3.661E+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       2.2e-006        1.74         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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