ChemSpider 2D Image | 2'-Deoxy-2'-fluoroguanosine | C10H12FN5O4

2'-Deoxy-2'-fluoroguanosine

  • Molecular FormulaC10H12FN5O4
  • Average mass285.232 Da
  • Monoisotopic mass285.087341 Da
  • ChemSpider ID170274

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

125291-17-0 [RN]
2'-Deoxy-2'-fluoroguanosine [ACD/IUPAC Name]
2'-Desoxy-2'-fluorguanosin [German] [ACD/IUPAC Name]
2'-Désoxy-2'-fluoroguanosine [French] [ACD/IUPAC Name]
2'-Fluoro-2'-deoxyguanosine
78842-13-4 [RN]
Guanosine, 2'-deoxy-2'-fluoro- [ACD/Index Name]
[125291-17-0] [RN]
[78842-13-4] [RN]
103884-98-6 [RN]
More...

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

AIDS022347 [DBID]
AIDS-022347 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.876
    Molar Refractivity: 59.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -0.53
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.44
    ACD/LogD (pH 7.4): -1.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.42
    Polar Surface Area: 135 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 98.6±7.0 dyne/cm
    Molar Volume: 131.1±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) =  -3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-015  (Modified Grain method)
    Subcooled liquid VP: 6.94E-013 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: -3.75 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.75  (KowWin est)
  Log Kaw used:  -19.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5819
   Biowin2 (Non-Linear Model)     :   0.0966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6854  (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):  1.0676
 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):  9.25E-011 Pa (6.94E-013 mm Hg)
  Log Koa (Koawin est  ): 15.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+004 
       Octanol/air (Koa) model:  726 
   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 = 119.1680 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 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: -3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.727E+017  hours   (2.803E+016 days)
    Half-Life from Model Lake : 7.338E+018  hours   (3.058E+017 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       7.13e-008       2.13         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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