ChemSpider 2D Image | 3',5'-Di-O-acetyl-2'-deoxy-5-fluoro-3-(3-methylbenzoyl)uridine | C21H21FN2O8

3',5'-Di-O-acetyl-2'-deoxy-5-fluoro-3-(3-methylbenzoyl)uridine

  • Molecular FormulaC21H21FN2O8
  • Average mass448.398 Da
  • Monoisotopic mass448.128204 Da
  • ChemSpider ID112505

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3',5'-Di-O-acetyl-2'-deoxy-5-fluoro-3-(3-methylbenzoyl)uridine [ACD/IUPAC Name]
3',5'-Di-O-acetyl-2'-desoxy-5-fluor-3-(3-methylbenzoyl)uridin [German] [ACD/IUPAC Name]
3',5'-Di-O-acétyl-2'-désoxy-5-fluoro-3-(3-méthylbenzoyl)uridine [French] [ACD/IUPAC Name]
Uridine, 2'-deoxy-5-fluoro-3-(3-methylbenzoyl)-, 3',5'-diacetate [ACD/Index Name]
2'-Deoxy-3',5'-di-O-acetyl-5-fluoro-3-(3-methylbenzoyl)uridine
74596-17-1 [RN]

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

FF 705 [DBID]
FF-705 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.9±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.79
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 75.79
Polar Surface Area: 120 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 312.7±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-014  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  73.92
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.206E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -17.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5897
   Biowin2 (Non-Linear Model)     :   0.8752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0393
 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):  3.27E-009 Pa (2.45E-011 mm Hg)
  Log Koa (Koawin est  ): 19.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  918 
       Octanol/air (Koa) model:  4.69E+006 
   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 =  63.6323 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.017 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    :  31.93
      Log Koc:  1.504 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.939E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.295  days   
  Kb Half-Life at pH 7:     272.951  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.485 (BCF = 3.056)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.792E+016  hours   (1.163E+015 days)
    Half-Life from Model Lake : 3.046E+017  hours   (1.269E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.4e-008        3.99         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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