ChemSpider 2D Image | 8-hydroxy-guanosine | C10H13N5O6

8-hydroxy-guanosine

  • Molecular FormulaC10H13N5O6
  • Average mass299.240 Da
  • Monoisotopic mass299.086578 Da
  • ChemSpider ID58640

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione
3868-31-3 [RN]
7,8-dihydro-8-oxo-Guanosine
7,8-Dihydroguanosine, 8-oxo- [ACD/Index Name]
8-hydroxy-guanosine
8-Oxo-7,8-dihydroguanosin [German] [ACD/IUPAC Name]
8-Oxo-7,8-dihydroguanosine [ACD/IUPAC Name]
8-Oxo-7,8-dihydroguanosine [French] [ACD/IUPAC Name]
[3868-31-3] [RN]
More...

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

NSC 90393 [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 2.007
    Molar Refractivity: 61.7±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 7
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 2
    ACD/LogP: -0.97
    ACD/LogD (pH 5.5): -1.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.28
    ACD/LogD (pH 7.4): -2.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.57
    Polar Surface Area: 170 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 142.7±7.0 dyne/cm
    Molar Volume: 122.7±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) =  -4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-020  (Modified Grain method)
    Subcooled liquid VP: 4.41E-017 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: -4.49 (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 :   4.34E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.49  (KowWin est)
  Log Kaw used:  -23.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7339
   Biowin2 (Non-Linear Model)     :   0.2114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4060
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1609
 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):  5.88E-015 Pa (4.41E-017 mm Hg)
  Log Koa (Koawin est  ): 19.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+008 
       Octanol/air (Koa) model:  4.48E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.5586 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 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): 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: -4.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+022  hours   (9.724E+020 days)
    Half-Life from Model Lake : 2.546E+023  hours   (1.061E+022 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       4.4e-008        1.57         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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