ChemSpider 2D Image | 2'-Fluoro-2'-deoxy-arabinofuranosyl-cytidine | C9H12FN3O4

2'-Fluoro-2'-deoxy-arabinofuranosyl-cytidine

  • Molecular FormulaC9H12FN3O4
  • Average mass245.208 Da
  • Monoisotopic mass245.081177 Da
  • ChemSpider ID133418

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-cytosine
2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)- [ACD/Index Name]
2'-Fluoro-2'-deoxy-arabinofuranosyl-cytidine
4-Amino-1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)pyrimidin-2(1H)-one
4-Amino-1-(2-désoxy-2-fluoro-β-D-arabinofuranosyl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-Amino-1-(2-desoxy-2-fluor-β-D-arabinofuranosyl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
56632-83-8 [RN]
[56632-83-8] [RN]
1-(2'-Deoxy-2'-fluoro-b-D-arabinofuranosyl)cytidine hydrochloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

688292GL11 [DBID]
UNII:688292GL11 [DBID]
UNII-688292GL11 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 500.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±6.0 kJ/mol
    Flash Point: 256.2±32.9 °C
    Index of Refraction: 1.697
    Molar Refractivity: 51.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.26
    ACD/LogD (pH 5.5): -1.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.30
    ACD/LogD (pH 7.4): -1.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.40
    Polar Surface Area: 108 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 71.4±7.0 dyne/cm
    Molar Volume: 134.1±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  5.4e+004
       log Kow used: -1.92 (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 :   8.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.170E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -15.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6009
   Biowin2 (Non-Linear Model)     :   0.1588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4353
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8811
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 13.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  8.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3697 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.969 (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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+014  hours   (4.484E+012 days)
    Half-Life from Model Lake : 1.174E+015  hours   (4.891E+013 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       5.96e-009       3.67         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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