ChemSpider 2D Image | Xanthosine | C10H12N4O6

Xanthosine

  • Molecular FormulaC10H12N4O6
  • Average mass284.225 Da
  • Monoisotopic mass284.075684 Da
  • ChemSpider ID58484
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

146-80-5 [RN]
2,3-Dihydroxanthosin [German] [ACD/IUPAC Name]
2,3-Dihydroxanthosine [ACD/Index Name] [ACD/IUPAC Name]
2,3-Dihydroxanthosine [French] [ACD/Index Name] [ACD/IUPAC Name]
3,9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2,6-dione
9-(β-D-Ribofuranosyl)-3,9-dihydro-1H-purin-2,6-dion
9-b-D-Ribofuranosyl Xanthine
9-b-D-Ribofuranosyl-9H-purine-2,6(1H,3H)-dione
9-b-D-Ribofuranosyl-9H-purine-2,6-diol
9-b-D-Ribofuranosylxanthine
More...

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

AI3-52693 [DBID]
bmse000128 [DBID]
C01762 [DBID]
CHEBI:18107 [DBID]
NSC 18930 [DBID]
ZINC01561970 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 828.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 454.7±37.1 °C
Index of Refraction: 1.925
Molar Refractivity: 59.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -2.43
ACD/LogD (pH 5.5): -5.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 120.1±7.0 dyne/cm
Molar Volume: 126.0±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) =  -3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-017  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  5.227e+005
       log Kow used: -3.33 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.945E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.33  (KowWin est)
  Log Kaw used:  -17.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7411
   Biowin2 (Non-Linear Model)     :   0.2491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4631
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2004
 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):  7.32E-013 Pa (5.49E-015 mm Hg)
  Log Koa (Koawin est  ): 14.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+006 
       Octanol/air (Koa) model:  72.9 
   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 = 146.0521 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 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: -3.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+016  hours   (1.068E+015 days)
    Half-Life from Model Lake : 2.797E+017  hours   (1.165E+016 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       0.000265        1.74         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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