ChemSpider 2D Image | 9-(2,3,5-Tri-O-acetyl-beta-D-ribofuranosyl)-3,9-dihydro-6H-purine-6-thione | C16H18N4O7S

9-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-3,9-dihydro-6H-purine-6-thione

  • Molecular FormulaC16H18N4O7S
  • Average mass410.402 Da
  • Monoisotopic mass410.089630 Da
  • ChemSpider ID2299105

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

6H-Purine-6-thione, 3,9-dihydro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)- [ACD/Index Name]
9-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-3,9-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
9-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-3,9-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
9-(2,3,5-Tri-O-acétyl-β-D-ribofuranosyl)-3,9-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
6-MERCAPTO-2',3',5'-TRIACETYLPURINE RIBOSIDE
6-Mercaptopurine-9-β-D-ribofuranoside 2',3',5'-Triacetate
6-thioinosine 2',3',5'-triacetate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 622.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.1±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.90
ACD/KOC (pH 5.5): 152.74
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.92
ACD/KOC (pH 7.4): 153.05
Polar Surface Area: 162 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 253.3±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-015  (Modified Grain method)
    Subcooled liquid VP: 5.41E-012 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):  133.4
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48411 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.376E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -18.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4936
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8244  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4873
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7057
 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):  7.21E-010 Pa (5.41E-012 mm Hg)
  Log Koa (Koawin est  ): 19.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+003 
       Octanol/air (Koa) model:  1.01E+007 
   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 = 117.5475 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 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]:
  Total Kb for pH > 8 at 25 deg C :  4.449E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.033  days   
  Kb Half-Life at pH 7:     180.328  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.469 (BCF = 2.943)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.021E+016  hours   (2.509E+015 days)
    Half-Life from Model Lake : 6.568E+017  hours   (2.737E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       7.36e-008       2.18         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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