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


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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

    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
    
    
    
    
                        

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