ChemSpider 2D Image | 6-Chloro-9-(2-deoxy-2-fluoro-.beta.-D-ribofuranosyl)purine | C10H10ClFN4O3

6-Chloro-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)purine

  • Molecular FormulaC10H10ClFN4O3
  • Average mass288.663 Da
  • Monoisotopic mass288.042542 Da
  • ChemSpider ID171063

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

150863-84-6 [RN]
6-Chlor-9-(2-desoxy-2-fluor-β-D-ribofuranosyl)-9H-purin [German] [ACD/IUPAC Name]
6-Chloro-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-9H-purine
6-Chloro-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-9H-purine [ACD/IUPAC Name]
6-Chloro-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)purine
6-Chloro-9-(2-désoxy-2-fluoro-β-D-ribofuranosyl)-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 6-chloro-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)- [ACD/Index Name]
6-chloro-9-(2-deoxy-2-fluororibofuranosyl)purine
6-chloro-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)purine
6Cl2'F-PurdR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS005924 [DBID]
AIDS-005924 [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: 570.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 298.5±32.9 °C
Index of Refraction: 1.785
Molar Refractivity: 61.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.11
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.11
Polar Surface Area: 93 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 73.9±7.0 dyne/cm
Molar Volume: 146.3±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-012  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  1245
       log Kow used: -0.29 (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 :   8.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -13.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3978
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3163
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4350
 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):  4.97E-008 Pa (3.73E-010 mm Hg)
  Log Koa (Koawin est  ): 13.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.3 
       Octanol/air (Koa) model:  3.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9238 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.784 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+012  hours   (5.175E+010 days)
    Half-Life from Model Lake : 1.355E+013  hours   (5.645E+011 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       3.53e-005       7.57         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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