ChemSpider 2D Image | 1-(2-Deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-(2-fluoroethyl)-2,4(1H,3H)-pyrimidinedione | C11H14F2N2O5

1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-5-(2-fluoroethyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC11H14F2N2O5
  • Average mass292.236 Da
  • Monoisotopic mass292.087067 Da
  • ChemSpider ID129754

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-5-(2-fluoroethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(2-Désoxy-2-fluoro-β-D-arabinofuranosyl)-5-(2-fluoroéthyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-(2-Desoxy-2-fluor-β-D-arabinofuranosyl)-5-(2-fluorethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-5-(2-fluoroethyl)- [ACD/Index Name]
1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-5-(2-fluoroethyl)pyrimidine-2,4(1H,3H)-dione
108008-64-6 [RN]
5-(2-Fluoroethyl)-2'-fluoroarabinofuranosyluracil
FEFAU
Uracil, 5-(2-fluoroethyl)-2'-fluoroarabinofuranosyl-

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

AIDS292188 [DBID]
AIDS-292188 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.565
Molar Refractivity: 61.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.68
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.59
Polar Surface Area: 99 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 188.3±5.0 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):  540.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-014  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  1311
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88917 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.368E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -14.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5785
   Biowin2 (Non-Linear Model)     :   0.0883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4054
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0066
 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):  4.07E-010 Pa (3.05E-012 mm Hg)
  Log Koa (Koawin est  ): 14.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  43.2 
   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 =  32.4565 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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:  6.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+013  hours   (6.557E+011 days)
    Half-Life from Model Lake : 1.717E+014  hours   (7.153E+012 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       0.000666        5.96         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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