ChemSpider 2D Image | 8-Oxoadenosine | C10H13N5O5

8-Oxoadenosine

  • Molecular FormulaC10H13N5O5
  • Average mass283.241 Da
  • Monoisotopic mass283.091675 Da
  • ChemSpider ID87449

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

6-Azanyl-9-[(2r,3r,4s,5r)-3,4-Dihydroxy-5-(Hydroxymethyl)oxolan-2-Yl]-7h-Purin-8-One
8-Hydroadenosine, 8-oxo- [ACD/Index Name]
8-Oxo-8-hydroadenosin [German] [ACD/IUPAC Name]
8-Oxo-8-hydroadenosine [ACD/IUPAC Name]
8-Oxo-8-hydroadénosine [French] [ACD/IUPAC Name]
8-Oxoadenosine
adenosine, 8-oxo-
[29851-57-8] [RN]
29851-57-8 [RN]
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-8-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 102240 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.755
    Molar Refractivity: 64.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 2
    ACD/LogP: -2.04
    ACD/LogD (pH 5.5): -1.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.04
    ACD/LogD (pH 7.4): -1.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.06
    Polar Surface Area: 154 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 126.0±3.0 dyne/cm
    Molar Volume: 156.8±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) =  -2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  8.749e+004
       log Kow used: -2.42 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.42  (KowWin est)
  Log Kaw used:  -21.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5078
   Biowin2 (Non-Linear Model)     :   0.0476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9095  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3041
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7877
 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):  6.29E-011 Pa (4.72E-013 mm Hg)
  Log Koa (Koawin est  ): 19.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E+004 
       Octanol/air (Koa) model:  7.8E+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 =  71.5551 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.794 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: -2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+020  hours   (1.401E+019 days)
    Half-Life from Model Lake : 3.669E+021  hours   (1.529E+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       2.03e-010       3.59         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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