ChemSpider 2D Image | 9-β-D-Arabinofuranosyl-6-mercaptopurine | C10H12N4O4S

9-β-D-Arabinofuranosyl-6-mercaptopurine

  • Molecular FormulaC10H12N4O4S
  • Average mass284.292 Da
  • Monoisotopic mass284.057922 Da
  • ChemSpider ID2298879

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

212-968-3 [EINECS]
6H-Purine-6-thione, 9-β-D-arabinofuranosyl-3,9-dihydro- [ACD/Index Name]
892-49-9 [RN]
9-(β-D-Arabinofuranosyl)-3,9-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
9-(β-D-Arabinofuranosyl)-3,9-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
9-(β-D-Arabinofuranosyl)-3,9-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
9H-Purine-6-thiol, 9-β-D-arabinofuranosyl-
9-β-D-Arabinofuranosyl-1,9-dihydro-6H-purine-6-thione
9-β-D-Arabinofuranosyl-1,9-dihydro-6H-purine-6-thione
9-β-D-Arabinofuranosyl-6-mercaptopurine
More...

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

90899-89-1,892-49-9 [DBID]
AIDS160246 [DBID]
AIDS-160246 [DBID]
BRN 5297846 [DBID]
NSC 406021 [DBID]
NSC406021 [DBID]
NSC-406021 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 714.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.7±3.0 kJ/mol
    Flash Point: 386.0±35.7 °C
    Index of Refraction: 1.904
    Molar Refractivity: 65.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.66
    ACD/LogD (pH 5.5): -1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.43
    ACD/LogD (pH 7.4): -1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.46
    Polar Surface Area: 144 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 92.5±7.0 dyne/cm
    Molar Volume: 140.1±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-019  (Modified Grain method)
    Subcooled liquid VP: 5.68E-016 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):  827
       log Kow used: -0.06 (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 :   7.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.446E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -17.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.474
      Log Koa (experimental database):  None

 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):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3134
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8271
 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):  7.57E-014 Pa (5.68E-016 mm Hg)
  Log Koa (Koawin est  ): 17.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E+007 
       Octanol/air (Koa) model:  7.31E+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 = 127.1617 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+016  hours   (5.753E+014 days)
    Half-Life from Model Lake : 1.506E+017  hours   (6.276E+015 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       0.005           2.02         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 575 hr

    Click to predict properties on the Chemicalize site


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