ChemSpider 2D Image | 2'-Deoxy-5-fluoro-3'-C-octanoyluridine | C17H25FN2O6

2'-Deoxy-5-fluoro-3'-C-octanoyluridine

  • Molecular FormulaC17H25FN2O6
  • Average mass372.389 Da
  • Monoisotopic mass372.169678 Da
  • ChemSpider ID119621
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2'-Deoxy-5-fluoro-3'-C-octanoyluridine [ACD/IUPAC Name]
2'-Desoxy-5-fluor-3'-C-octanoyluridin [German] [ACD/IUPAC Name]
2'-Désoxy-5-fluoro-3'-C-octanoyluridine [French] [ACD/IUPAC Name]
Uridine, 2'-deoxy-5-fluoro-3'-C-(1-oxooctyl)- [ACD/Index Name]
3'-Octanoyl fdurd
3'-octanoyl-5-fluoro-2'-deoxyuridine
86977-19-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.63
ACD/KOC (pH 5.5): 213.24
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 7.77
ACD/KOC (pH 7.4): 131.22
Polar Surface Area: 116 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 276.6±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-017  (Modified Grain method)
    Subcooled liquid VP: 6.04E-015 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):  185.8
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  569.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -14.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3130
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3667
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3445
 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):  8.05E-013 Pa (6.04E-015 mm Hg)
  Log Koa (Koawin est  ): 15.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+006 
       Octanol/air (Koa) model:  1.08E+003 
   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 =  98.4237 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 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 = 0.550 (BCF = 3.551)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.87E+012  hours   (2.029E+011 days)
    Half-Life from Model Lake : 5.313E+013  hours   (2.214E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.116           2.59         1000       
   Water     35.8            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 832 hr




                    

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