ChemSpider 2D Image | 2',3'-Dideoxy-3'-fluoro-N-hydroxy-5-methylcytidine | C10H14FN3O4

2',3'-Dideoxy-3'-fluoro-N-hydroxy-5-methylcytidine

  • Molecular FormulaC10H14FN3O4
  • Average mass259.234 Da
  • Monoisotopic mass259.096832 Da
  • ChemSpider ID4438446
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2',3'-Dideoxy-3'-fluoro-N-hydroxy-5-methylcytidine [ACD/IUPAC Name]
2',3'-Didesoxy-3'-fluor-N-hydroxy-5-methylcytidin [German] [ACD/IUPAC Name]
2',3'-Didésoxy-3'-fluoro-N-hydroxy-5-méthylcytidine [French] [ACD/IUPAC Name]
Cytidine, 2',3'-dideoxy-3'-fluoro-N-hydroxy-5-methyl- [ACD/Index Name]
2(1H)-Pyrimidinone, 1-(2,3-dideoxy-3-fluoro-β-D-erythro-pentofuranosyl)-4-(hydroxyamino)-5-methyl-

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

AIDS226104 [DBID]
AIDS-226104 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 448.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 225.2±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.63
Polar Surface Area: 94 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 157.2±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) =  -1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  1.721e+004
       log Kow used: -1.43 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.807E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (KowWin est)
  Log Kaw used:  -16.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4355
   Biowin2 (Non-Linear Model)     :   0.0481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2340
   Biowin6 (MITI Non-Linear Model):   0.0004
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4202 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.7
      Log Koc:  2.020 

 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: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+015  hours   (5.366E+013 days)
    Half-Life from Model Lake : 1.405E+016  hours   (5.854E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.73e-009       1.86         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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