ChemSpider 2D Image | 2,8-dihydroxyadenine | C5H5N5O2

2,8-dihydroxyadenine

  • Molecular FormulaC5H5N5O2
  • Average mass167.126 Da
  • Monoisotopic mass167.044327 Da
  • ChemSpider ID83302

More details:

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

1H-Purine-2,8(3H,7H)-dione, 6-amino- [ACD/Index Name]
1H-purine-2,8(7H,9H)-dione, 6-amino-
2,8-dihydroxyadenine
250-158-1 [EINECS]
30377-37-8 [RN]
6-Amino-1H-purin-2,8(3H,7H)-dion [German] [ACD/IUPAC Name]
6-Amino-1H-purine-2,8(3H,7H)-dione [ACD/IUPAC Name]
6-Amino-1H-purine-2,8(3H,7H)-dione [French] [ACD/IUPAC Name]
6-Amino-2,8-dihydroxypurine
6-amino-7H-purine-2,8-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 2.157
    Molar Refractivity: 36.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: -2.62
    ACD/LogD (pH 5.5): -2.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 109 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 160.1±7.0 dyne/cm
    Molar Volume: 66.2±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) =  -3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  1e+006
       log Kow used: -3.76 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.771E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.76  (KowWin est)
  Log Kaw used:  -16.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.8514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2482
   Biowin6 (MITI Non-Linear Model):   0.0702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0134
 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):  1.27E-005 Pa (9.51E-008 mm Hg)
  Log Koa (Koawin est  ): 13.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  3.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7600 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.687 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): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.2
      Log Koc:  1.910 

 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: -3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.273E+015  hours   (9.471E+013 days)
    Half-Life from Model Lake :  2.48E+016  hours   (1.033E+015 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       1.06e-010       5.2          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


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