ChemSpider 2D Image | 1-(2-Deoxy-2-fluoro-Beta-D-arabinofuranosyl)-5-chlorocytosine | C9H11ClFN3O4

1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-5-chlorocytosine

  • Molecular FormulaC9H11ClFN3O4
  • Average mass279.653 Da
  • Monoisotopic mass279.042206 Da
  • ChemSpider ID150657
  • 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)-5-chlorocytosine
2(1H)-Pyrimidinone, 4-amino-5-chloro-1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)- [ACD/Index Name]
4-Amino-5-chlor-1-(2-desoxy-2-fluor-β-D-arabinofuranosyl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-5-chloro-1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-5-chloro-1-(2-désoxy-2-fluoro-β-D-arabinofuranosyl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-5-chlorocystine
2'-Deoxy-2'-fluoro-β-D arabinofuranosyl-5-chlorocytosine
2'-Fluoro-5-chloro-1-β-D-arabinofuranosylcytosine
2'-Fluoro-5-chloro-aracytosine
69123-92-8 [RN]

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

AIDS208333 [DBID]
AIDS-208333 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 500.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.6±6.0 kJ/mol
Flash Point: 256.5±32.9 °C
Index of Refraction: 1.714
Molar Refractivity: 56.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.92
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.93
Polar Surface Area: 108 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 72.6±7.0 dyne/cm
Molar Volume: 143.4±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):  427.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  1.313e+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:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.043E-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:  -15.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4731
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3278
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  36.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4791 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.243 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.99 (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: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+014  hours   (6.655E+012 days)
    Half-Life from Model Lake : 1.742E+015  hours   (7.26E+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       8.24e-009       10.4         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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