ChemSpider 2D Image | Adenosine1-oxide | C10H13N5O5

Adenosine1-oxide

  • Molecular FormulaC10H13N5O5
  • Average mass283.241 Da
  • Monoisotopic mass283.091675 Da
  • ChemSpider ID10445562

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Adenosin1-oxid [German] [ACD/IUPAC Name]
adenosine 1-oxide
adenosine N(1)-oxide
Adenosine, 1-oxide
Adenosine, 1-oxide [ACD/Index Name]
Adenosine1-oxide [ACD/IUPAC Name]
Adénosine1-oxyde [French] [ACD/IUPAC Name]
"ADENOSINE, 1-OXIDE"
(2R,3R,4S,5R)-2-(6-amino-7-oxidopurin-7-ium-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
1160664 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:35485 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 777.4±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.7±3.0 kJ/mol
    Flash Point: 424.0±35.7 °C
    Index of Refraction: 1.911
    Molar Refractivity: 61.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 2
    ACD/LogP: -2.10
    ACD/LogD (pH 5.5): -2.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.29
    ACD/LogD (pH 7.4): -2.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.30
    Polar Surface Area: 152 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 117.3±7.0 dyne/cm
    Molar Volume: 131.5±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) =  -1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-016  (Modified Grain method)
    Subcooled liquid VP: 8.27E-014 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):  2.874e+004
       log Kow used: -1.86 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.334E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5073
   Biowin2 (Non-Linear Model)     :   0.0469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9073  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3093
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6922
 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):  1.1E-011 Pa (8.27E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.5039 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 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: -1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-021 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.278E+017  hours   (9.491E+015 days)
    Half-Life from Model Lake : 2.485E+018  hours   (1.035E+017 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       1.81e-006       1.08         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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