ChemSpider 2D Image | 2',3'-Di-O-acetyl-5'-deoxy-5-fluorocytidine | C13H16FN3O6

2',3'-Di-O-acetyl-5'-deoxy-5-fluorocytidine

  • Molecular FormulaC13H16FN3O6
  • Average mass329.281 Da
  • Monoisotopic mass329.102325 Da
  • ChemSpider ID9984300
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R,3R,4R,5R)-2-(4-Amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-5-methyltetrahydrofuran-3,4-diyl diacetate
1-(2,3-Di-O-acetyl-5-deoxy-β-D-ribofuranosyl)-5-fluoro-4-imino-1,4-dihydro-2-pyrimidinol [ACD/IUPAC Name]
1-(2,3-Di-O-acetyl-5-desoxy-β-D-ribofuranosyl)-5-fluor-4-imino-1,4-dihydro-2-pyrimidinol [German] [ACD/IUPAC Name]
1-(2,3-Di-O-acétyl-5-désoxy-β-D-ribofuranosyl)-5-fluoro-4-imino-1,4-dihydro-2-pyrimidinol [French] [ACD/IUPAC Name]
161599-46-8 [RN]
2',3'-Di-O-acetyl-5'-deoxy-5-fluorocytidine [ACD/IUPAC Name]
2',3'-Di-O-acetyl-5'-desoxy-5-fluorcytidin [German] [ACD/IUPAC Name]
2',3'-Di-O-acétyl-5'-désoxy-5-fluorocytidine [French] [ACD/IUPAC Name]
2-Pyrimidinol, 1-(2,3-di-O-acetyl-5-deoxy-β-D-ribofuranosyl)-5-fluoro-1,4-dihydro-4-imino- [ACD/Index Name]
5'-Deoxy-2',3'-di-O-acetyl-5-fluorocytidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Q6KTK8KQR2 [DBID]
UNII:Q6KTK8KQR2 [DBID]
UNII-Q6KTK8KQR2 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 427.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.3±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 72.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.71
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.73
    Polar Surface Area: 121 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 208.8±7.0 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) =  -0.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  408.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
        Subcooled liquid VP: 5.1E-006 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):  835.3
           log Kow used: -0.37 (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:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.48E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.395E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.37  (KowWin est)
      Log Kaw used:  -14.847  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.477
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5918
       Biowin2 (Non-Linear Model)     :   0.9553
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7432  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8208  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4960
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7681
     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):  0.00068 Pa (5.1E-006 mm Hg)
      Log Koa (Koawin est  ): 14.477
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00441 
           Octanol/air (Koa) model:  73.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.137 
           Mackay model           :  0.261 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  65.7221 E-12 cm3/molecule-sec
          Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.953 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): 0.199 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  114.5
          Log Koc:  2.059 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.363E-002  L/mol-sec
      Kb Half-Life at pH 8:      85.678  days   
      Kb Half-Life at pH 7:       2.346  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.053E+013  hours   (1.272E+012 days)
        Half-Life from Model Lake : 3.331E+014  hours   (1.388E+013 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       5.8e-010        3.87         1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 976 hr
    
    
    
    
                        

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