ChemSpider 2D Image | 1-(2,3-Dideoxy-3-fluoro-alpha-D-erythro-pentofuranosyl)-2,4(1H,3H)-pyrimidinedione | C9H11FN2O4

1-(2,3-Dideoxy-3-fluoro-α-D-erythro-pentofuranosyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC9H11FN2O4
  • Average mass230.193 Da
  • Monoisotopic mass230.070282 Da
  • ChemSpider ID1064763

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(2,3-Dideoxy-3-fluoro-α-D-erythro-pentofuranosyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(2,3-Didésoxy-3-fluoro-α-D-érythro-pentofuranosyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-(2,3-Didesoxy-3-fluor-α-D-erythro-pentofuranosyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dideoxy-3-fluoro-α-D-erythro-pentofuranosyl)- [ACD/Index Name]
[178374-44-2] [RN]
1-((2S,4S,5R)-4-Fluoro-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione
1-[(2S,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
1-[(2S,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
178374-44-2 [RN]
2',3'-Dideoxy-3'-fluoro-a-D-uridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01081178 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.577
    Molar Refractivity: 50.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.11
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.85
    ACD/LogD (pH 7.4): -0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.78
    Polar Surface Area: 79 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 59.6±5.0 dyne/cm
    Molar Volume: 152.7±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) =  -1.26
    Log Kow (Exper. database match) =  -0.49
       Exper. Ref:  Balzarini,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
    MP  (exp database):  184-188 deg C
    Subcooled liquid VP: 7.15E-010 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):  3897
       log Kow used: -0.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (exp database)
  Log Kaw used:  -13.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4493
   Biowin2 (Non-Linear Model)     :   0.0710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8418  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5889
 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):  9.53E-008 Pa (7.15E-010 mm Hg)
  Log Koa (Koawin est  ): 13.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  4.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9122 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.446 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): 0.999 (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: -0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  4.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+012  hours   (8.813E+010 days)
    Half-Life from Model Lake : 2.307E+013  hours   (9.614E+011 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       9.7e-006        11.9         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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