ChemSpider 2D Image | 1-(2-Deoxy-2-fluoro-beta-L-arabinofuranosyl)-5-fluoro-2,4(1H,3H)-pyrimidinedione | C9H10F2N2O5

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

  • Molecular FormulaC9H10F2N2O5
  • Average mass264.183 Da
  • Monoisotopic mass264.055786 Da
  • ChemSpider ID111837

  • 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-L-arabinofuranosyl)-5-fluoro-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(2-Désoxy-2-fluoro-β-L-arabinofuranosyl)-5-fluoro-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-(2-Desoxy-2-fluor-β-L-arabinofuranosyl)-5-fluor-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-β-L-arabinofuranosyl)-5-fluoro- [ACD/Index Name]
1-(2'-Deoxy-2'-fluoro-β-arabinofuranosyl)-5-fluorouracil
1-(2-Deoxy-2-fluoro-β-L-arabinofuranosyl)-5-fluoro-uracil
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-5-fluoro- [ACD/Index Name]
2',5-Difluoro-1-arabinosyluracil
2',5-Difluoro-2'-deoxy-1-arabinosyluracil
2'-F-Ara-FU
More...

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

AIDS097995 [DBID]
AIDS-097995 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 52.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.16
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.56
Polar Surface Area: 99 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 155.7±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  1.169e+004
       log Kow used: -1.27 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.074E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -14.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5919
   Biowin2 (Non-Linear Model)     :   0.1260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9266  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3901
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9546
 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):  2.25E-009 Pa (1.69E-011 mm Hg)
  Log Koa (Koawin est  ): 13.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+003 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3620 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.393 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.237E+013  hours   (1.349E+012 days)
    Half-Life from Model Lake : 3.531E+014  hours   (1.471E+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       5.28e-005       14.3         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement