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ChemSpider 2D Image | 9-(2-Deoxypentofuranosyl)-6-oxo-6,9-dihydro-1H-purin-3-ium | C10H13N4O4

9-(2-Deoxypentofuranosyl)-6-oxo-6,9-dihydro-1H-purin-3-ium

  • Molecular FormulaC10H13N4O4
  • Average mass253.234 Da
  • Monoisotopic mass253.093124 Da
  • ChemSpider ID21238646
  • Charge - Charge


More details:






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

6H-Purin-6-one, 9-(2-deoxypentofuranosyl)-1,9-dihydro-, conjugate monoacid [ACD/Index Name]
9-(2-Deoxypentofuranosyl)-6-oxo-6,9-dihydro-1H-purin-3-ium [ACD/IUPAC Name]
9-(2-Desoxypentofuranosyl)-6-oxo-6,9-dihydro-1H-purin-3-ium [German] [ACD/IUPAC Name]
9-(2-Désoxypentofuranosyl)-6-oxo-6,9-dihydro-1H-purin-3-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 744.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 404.2±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.91
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.82
Polar Surface Area: 111 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.18
    Log Kow (Exper. database match) =  -1.71
       Exper. Ref:  Ford,H et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-016  (Modified Grain method)
    MP  (exp database):  > 250 dec deg C
    Subcooled liquid VP: 3.85E-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):  3.25e+004
       log Kow used: -1.71 (expkow database)
       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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (exp database)
  Log Kaw used:  -18.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8077
   Biowin2 (Non-Linear Model)     :   0.7160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5393
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2448
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.13E-012 Pa (3.85E-014 mm Hg)
  Log Koa (Koawin est  ): 16.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E+005 
       Octanol/air (Koa) model:  1.06E+004 
   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 =  82.0077 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 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: -1.71 (expkow database)

 Volatilization from Water:
    Henry LC:  1.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.453E+016  hours   (3.522E+015 days)
    Half-Life from Model Lake : 9.222E+017  hours   (3.842E+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       1.06e-005       3.13         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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