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Search term: 161923-50-8 (Found by approved synonym)
ChemSpider 2D Image | 6-Chloro-9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-1,9-dihydro-2H-purin-2-one | C16H17ClN4O8

6-Chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1,9-dihydro-2H-purin-2-one

  • Molecular FormulaC16H17ClN4O8
  • Average mass428.781 Da
  • Monoisotopic mass428.073486 Da
  • ChemSpider ID8269657

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

161923-50-8 [RN]
6-Chlor-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1,9-dihydro-2H-purin-2-on [German] [ACD/IUPAC Name]
6-Chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1,9-dihydro-2H-purin-2-one [ACD/IUPAC Name]
6-Chloro-9-(2,3,5-tri-O-acétyl-β-D-ribofuranosyl)-1,9-dihydro-2H-purin-2-one [French] [ACD/IUPAC Name]
9H-Purin-2-ol, 6-chloro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)- [ACD/Index Name]
(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(6-chloro-2-oxo-1H-purin-9(2H)-yl)tetrahydrofuran-3,4-diyl diacetate
6-Chloro-1,9-dihydro-9-(2,3,5-tri-O-acetyl-?-D-ribofuranosyl)-2H-purin-2-one
6-Chloro-1,9-dihydro-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-2H-purin-2-one;6-Chloro-2-hydroxy-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)-purine
6-Chloro-2-hydroxy-9-(2',3',5'-tri-O-acetyl-b-D-ribofuranosyl)purine
6-Chloro-2-hydroxy-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 648.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 345.9±34.3 °C
    Index of Refraction: 1.678
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): -0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.30
    ACD/LogD (pH 7.4): -1.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 152 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 62.7±7.0 dyne/cm
    Molar Volume: 251.2±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) =  -1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-012  (Modified Grain method)
    Subcooled liquid VP: 9.13E-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):  1747
       log Kow used: -1.47 (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:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.47  (KowWin est)
  Log Kaw used:  -19.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6067
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5759
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9294
 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):  1.22E-007 Pa (9.13E-010 mm Hg)
  Log Koa (Koawin est  ): 18.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  7.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5952 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  669
      Log Koc:  2.825 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.289E+018  hours   (1.787E+017 days)
    Half-Life from Model Lake : 4.679E+019  hours   (1.95E+018 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       6.16e-012       4.1          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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