ChemSpider 2D Image | 5-Hydroxy-5,7-dihydro-1H-purin-2,6,8(3H)-trion | C5H4N4O4

5-Hydroxy-5,7-dihydro-1H-purin-2,6,8(3H)-trion

  • Molecular FormulaC5H4N4O4
  • Average mass184.110 Da
  • Monoisotopic mass184.023254 Da
  • ChemSpider ID219288

More details:






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

1H-purine-2,6,8(3H)-trione, 5,7-dihydro-5-hydroxy-
1H-Purine-2,6-dione, 5,7-dihydro-5,8-dihydroxy- [ACD/Index Name]
5-Hydroxy-5,7-dihydro-1H-purin-2,6,8(3H)-trion
5-Hydroxy-5,7-dihydro-1H-purin-2,6,8(3H)-trion [German] [ACD/IUPAC Name]
5-Hydroxy-5,7-dihydro-1H-purine-2,6,8(3H)-trione [ACD/IUPAC Name]
5-Hydroxy-5,7-dihydro-1H-purine-2,6,8(3H)-trione [French] [ACD/IUPAC Name]
5-hydroxyisourate
5-hydroxyisouric acid
5-ヒドロキシイソ尿酸 [Japanese]
More...

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

C11821 [DBID]
nchembio768-comp2 [DBID]
NSC69826 [DBID]

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

Density: 2.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.088
Molar Refractivity: 36.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 180.8±7.0 dyne/cm
Molar Volume: 69.4±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) =  -3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-015  (Modified Grain method)
    Subcooled liquid VP: 7.05E-013 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: -3.46 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.250E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.46  (KowWin est)
  Log Kaw used:  -15.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4760
   Biowin2 (Non-Linear Model)     :   0.2093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2320
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  9.4E-011 Pa (7.05E-013 mm Hg)
  Log Koa (Koawin est  ): 11.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+004 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1400 E-12 cm3/molecule-sec
      Half-Life =     3.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.389E+013  hours   (3.495E+012 days)
    Half-Life from Model Lake : 9.151E+014  hours   (3.813E+013 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       0.000281        81.7         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr




                    

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