ChemSpider 2D Image | 2',3'-Dideoxy-2'-fluoroinosine | C10H11FN4O3

2',3'-Dideoxy-2'-fluoroinosine

  • Molecular FormulaC10H11FN4O3
  • Average mass254.218 Da
  • Monoisotopic mass254.081512 Da
  • ChemSpider ID19981274

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2',3'-Dideoxy-2'-fluoroinosine [ACD/IUPAC Name]
9-[(2ξ)-2,3-Dideoxy-2-fluoro-β-D-glycero-pentofuranosyl]-9H-purin-6-ol
9H-purin-6-ol, 9-[(2ξ)-2,3-dideoxy-2-fluoro-β-D-glycero-pentofuranosyl]-
134892-26-5 [RN]
2'-fluoro-2',3'-dideoxyinosine
Inosine, 2',3'-dideoxy-2'-fluoro- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 533.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.4±32.9 °C
Index of Refraction: 1.772
Molar Refractivity: 57.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 72.8±7.0 dyne/cm
Molar Volume: 137.0±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) =  -0.60
    Log Kow (Exper. database match) =  -1.21
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-011  (Modified Grain method)
    Subcooled liquid VP: 4.4E-009 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):  1.185e+004
       log Kow used: -1.21 (expkow database)
       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:
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (exp database)
  Log Kaw used:  -17.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5537
   Biowin2 (Non-Linear Model)     :   0.1188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8451  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3230
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6258
 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):  5.87E-007 Pa (4.4E-009 mm Hg)
  Log Koa (Koawin est  ): 16.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11 
       Octanol/air (Koa) model:  7.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6311 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (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: -1.21 (expkow database)

 Volatilization from Water:
    Henry LC:  4.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+016  hours   (7.971E+014 days)
    Half-Life from Model Lake : 2.087E+017  hours   (8.695E+015 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       2.97e-010       1.24         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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