ChemSpider 2D Image | Alovudine | C10H13FN2O4

Alovudine

  • Molecular FormulaC10H13FN2O4
  • Average mass244.220 Da
  • Monoisotopic mass244.085938 Da
  • ChemSpider ID30578

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

25526-93-6 [RN]
3'-Deoxy-3'-fluorothymidine [ACD/IUPAC Name]
3'-Deoxy-3'-fluorothymidine(ALOVUDINE)
3'-Désoxy-3'-fluorothymidine [French] [ACD/IUPAC Name]
3'-Desoxy-3'-fluorthymidin [German] [ACD/IUPAC Name]
Alovudine [USAN]
MFCD00056058 [MDL number]
PG53R0DWDQ
Thymidine, 3'-deoxy-3'-fluoro- [ACD/Index Name]
XP2073000
More...

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

6992 [DBID]
DRG 0097 [DBID]
25515-31-5,25526-93-6 [DBID]
361275_ALDRICH [DBID]
AIDS000008 [DBID]
AIDS-000008 [DBID]
BRN 0754299 [DBID]
CCRIS 4693 [DBID]
CL 184824 [DBID]
CL-184824 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.565
Molar Refractivity: 55.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.42
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.33
Polar Surface Area: 79 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 168.9±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) =  -0.71
    Log Kow (Exper. database match) =  -0.28
       Exper. Ref:  Balzarini,J et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-012  (Modified Grain method)
    MP  (exp database):  176-178 deg C
    Subcooled liquid VP: 3.41E-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):  2162
       log Kow used: -0.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (exp database)
  Log Kaw used:  -13.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.0589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8108  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2786
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5828
 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):  4.55E-008 Pa (3.41E-010 mm Hg)
  Log Koa (Koawin est  ): 13.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66 
       Octanol/air (Koa) model:  4.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5292 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.071 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: -0.28 (expkow database)

 Volatilization from Water:
    Henry LC:  6.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+012  hours   (5.794E+010 days)
    Half-Life from Model Lake : 1.517E+013  hours   (6.321E+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       2.3e-005        6.09         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

Click to predict properties on the Chemicalize site


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