ChemSpider 2D Image | 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE | C11H14N4O3

9-(2-DEOXY-β-D-RIBOFURANOSYL)-6-METHYLPURINE

  • Molecular FormulaC11H14N4O3
  • Average mass250.254 Da
  • Monoisotopic mass250.106583 Da
  • ChemSpider ID87719

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

9-(2-Deoxy-β-D-erythro-pentofuranosyl)-6-methyl-9H-purine [ACD/IUPAC Name]
9-(2-DEOXY-β-D-RIBOFURANOSYL)-6-METHYLPURINE
9-(2-Desoxy-β-D-erythro-pentofuranosyl)-6-methyl-9H-purin [German] [ACD/IUPAC Name]
9-(2-Désoxy-β-D-érythro-pentofuranosyl)-6-méthyl-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 9-(2-deoxy-β-D-erythro-pentofuranosyl)-6-methyl- [ACD/Index Name]
(2R,3S,5R)-2-(Hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-3-ol
16006-64-7 [RN]
6-Methylpurine 2'-deoxyriboside
6-METHYLPURINE DEOXYRIBOSIDE[2,8-3H]
6-methylpurine-2-deoxy-β-d-riboside
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LI7 [DBID]
NSC 103543 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 544.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 283.2±32.9 °C
    Index of Refraction: 1.763
    Molar Refractivity: 61.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.43
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.82
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.98
    Polar Surface Area: 93 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 69.5±7.0 dyne/cm
    Molar Volume: 149.3±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-012  (Modified Grain method)
    Subcooled liquid VP: 5.31E-010 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):  1916
       log Kow used: -0.26 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -15.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6532
   Biowin2 (Non-Linear Model)     :   0.2384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4557
   Biowin6 (MITI Non-Linear Model):   0.1221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3061
 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):  7.08E-008 Pa (5.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.4 
       Octanol/air (Koa) model:  348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6713 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.75E+013  hours   (4.062E+012 days)
    Half-Life from Model Lake : 1.064E+015  hours   (4.432E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.91e-007       2.03         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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