ChemSpider 2D Image | 2'-Deoxy-4'-ethynyl-2-fluoroadenosine | C12H12FN5O3

2'-Deoxy-4'-ethynyl-2-fluoroadenosine

  • Molecular FormulaC12H12FN5O3
  • Average mass293.254 Da
  • Monoisotopic mass293.092407 Da
  • ChemSpider ID4983885
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2'-Deoxy-4'-ethynyl-2-fluoroadenosine [ACD/IUPAC Name]
2'-Desoxy-4'-ethinyl-2-fluoradenosin [German] [ACD/IUPAC Name]
2'-Désoxy-4'-éthynyl-2-fluoroadénosine [French] [ACD/IUPAC Name]
4'-Ethynyl-2-Fluoro-2'-Deoxyadenosine
Adenosine, 2'-deoxy-4'-C-ethynyl-2-fluoro- [ACD/Index Name]
(2R,3S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol
2'-deoxy-4'-c-ethynyl-2-fluoroadenosine
865363-93-5 [RN]
9H-Purin-6-amine, 9-(2-deoxy-4-C-ethynyl-β-D-erythro-pentofuranosyl)-2-fluoro-
E2FDA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS343654 [DBID]
AIDS-343654 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 669.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 358.5±34.3 °C
Index of Refraction: 1.737
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.97
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.97
Polar Surface Area: 119 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 69.3±7.0 dyne/cm
Molar Volume: 170.5±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-011 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):  1282
       log Kow used: -0.34 (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:
       Aromatic Amines
       Propargyl Ethers
       Imidazoles
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.431E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -19.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6496
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1084  (months      )
   Biowin4 (Primary Survey Model) :   3.4254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1930
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1218
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 19.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  3.54E+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 = 247.6494 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+018  hours   (5.39E+016 days)
    Half-Life from Model Lake : 1.411E+019  hours   (5.881E+017 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       8.05e-010       1.04         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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