ChemSpider 2D Image | 2'-Deoxy-2'-fluoroinosine | C10H11FN4O4

2'-Deoxy-2'-fluoroinosine

  • Molecular FormulaC10H11FN4O4
  • Average mass270.217 Da
  • Monoisotopic mass270.076447 Da
  • ChemSpider ID169990

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2'-Deoxy-2'-fluoroinosine [ACD/IUPAC Name]
2'-Desoxy-2'-fluorinosin [German] [ACD/IUPAC Name]
2'-Désoxy-2'-fluoroinosine [French] [ACD/IUPAC Name]
Inosine, 2'-deoxy-2'-fluoro- [ACD/Index Name]
[80049-87-2] [RN]
2`-fluoro-2`-deoxyinosine
2'-Deoxy-2'-fluoro-D-inosine
2'-Dfin
2-fluoro-2-deoxyinosine
2'-FLUORO-2'-DEOXYINOSINE
More...

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

AIDS223955 [DBID]
AIDS-223955 [DBID]
CCRIS 4693 [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: 682.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 366.3±34.3 °C
    Index of Refraction: 1.810
    Molar Refractivity: 57.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.13
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.09
    ACD/LogD (pH 7.4): -1.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.11
    Polar Surface Area: 109 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 83.4±7.0 dyne/cm
    Molar Volume: 134.3±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) =  -3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-014  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  1e+006
       log Kow used: -3.34 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.34  (KowWin est)
  Log Kaw used:  -15.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.1169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9133  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3734
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1071
 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):  8.43E-010 Pa (6.32E-012 mm Hg)
  Log Koa (Koawin est  ): 11.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E+003 
       Octanol/air (Koa) model:  0.192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2100 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 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: -3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.73E+013  hours   (2.804E+012 days)
    Half-Life from Model Lake : 7.342E+014  hours   (3.059E+013 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       7.08e-005       2.18         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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