ChemSpider 2D Image | 3-(hydroxymethyl)-5-(6-(methylthio)-9H-purin-9-yl)-1,4-dioxane-2,6-diol | C11H14N4O5S

3-(hydroxymethyl)-5-(6-(methylthio)-9H-purin-9-yl)-1,4-dioxane-2,6-diol

  • Molecular FormulaC11H14N4O5S
  • Average mass314.318 Da
  • Monoisotopic mass314.068481 Da
  • ChemSpider ID237389

More details:

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

1,4-Dioxane-2,6-diol, 3-(hydroxymethyl)-5-[6-(methylthio)-9H-purin-9-yl]- [ACD/Index Name]
3-(hydroxymethyl)-5-(6-(methylthio)-9H-purin-9-yl)-1,4-dioxane-2,6-diol
3-(Hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]-1,4-dioxan-2,6-diol [German] [ACD/IUPAC Name]
3-(Hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]-1,4-dioxane-2,6-diol [ACD/IUPAC Name]
3-(Hydroxyméthyl)-5-[6-(méthylsulfanyl)-9H-purin-9-yl]-1,4-dioxane-2,6-diol [French] [ACD/IUPAC Name]
51112-62-0 [RN]
514816-08-1 [RN]
p-Dioxane-2-methanol, 3, 5-dihydroxy-6-[6-(methylthio)-9H-purin-9-yl]-
p-Dioxane-2-methanol, 3,5-dihydroxy-6-[6-(methylthio)-9H-purin-9-yl]-

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

NCI60_000261 [DBID]
NSC111702 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 676.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.1±34.3 °C
Index of Refraction: 1.800
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.25
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.24
Polar Surface Area: 148 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 82.7±7.0 dyne/cm
Molar Volume: 167.6±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-015  (Modified Grain method)
    Subcooled liquid VP: 2.78E-013 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):  1634
       log Kow used: 0.93 (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 :   2.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -17.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3794
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3794
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6332
 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):  3.71E-011 Pa (2.78E-013 mm Hg)
  Log Koa (Koawin est  ): 18.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+004 
       Octanol/air (Koa) model:  2.05E+006 
   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 = 339.8519 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.660 Min
   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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.152E+016  hours   (1.73E+015 days)
    Half-Life from Model Lake : 4.529E+017  hours   (1.887E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.84e-006       0.755        1000       
   Water     35.1            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 606 hr

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