ChemSpider 2D Image | 8-hydroxy-deoxyguanosine | C10H13N5O5

8-hydroxy-deoxyguanosine

  • Molecular FormulaC10H13N5O5
  • Average mass283.241 Da
  • Monoisotopic mass283.091675 Da
  • ChemSpider ID66049
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

8-hydroxy-deoxyguanosine
2'-Deoxy-8-oxo-7,8-dihydroguanosine [ACD/IUPAC Name]
2'-Deoxy-8-oxoguanosine
2'-Desoxy-8-oxo-7,8-dihydroguanosin [German] [ACD/IUPAC Name]
2'-Désoxy-8-oxo-7,8-dihydroguanosine [French] [ACD/IUPAC Name]
7,8-Dihydro-8-oxo-2'-deoxyguanosine
Guanosine, 2'-deoxy-8-hydroxy- [ACD/Index Name]
guanosine, 2'-deoxy-8-oxo-
7,8-Dihydro-8-oxodeoxyguanosine
8-hydroxy-2'deoxyguanosine
More...

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

AIDS088698 [DBID]
AIDS-088698 [DBID]
nchembio.2007.33-comp31 [DBID]
nchembio.2007.40-comp1 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.955
Molar Refractivity: 60.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -1.32
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.01
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.20
Polar Surface Area: 155 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 123.8±7.0 dyne/cm
Molar Volume: 125.4±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) =  -3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-018  (Modified Grain method)
    Subcooled liquid VP: 3.52E-015 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: -3.83 (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 :   1.19E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.83  (KowWin est)
  Log Kaw used:  -22.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5828
   Biowin2 (Non-Linear Model)     :   0.0991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2997
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8687
 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):  4.69E-013 Pa (3.52E-015 mm Hg)
  Log Koa (Koawin est  ): 18.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E+006 
       Octanol/air (Koa) model:  7.46E+005 
   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 = 155.7485 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 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: -3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.28E+020  hours   (3.45E+019 days)
    Half-Life from Model Lake : 9.033E+021  hours   (3.764E+020 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       1.36e-008       1.63         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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