ChemSpider 2D Image | (5R)-5'-C-Fluoro-5'-S-methyl-5'-thioadenosine | C11H14FN5O3S

(5R)-5'-C-Fluoro-5'-S-methyl-5'-thioadenosine

  • Molecular FormulaC11H14FN5O3S
  • Average mass315.324 Da
  • Monoisotopic mass315.080139 Da
  • ChemSpider ID130342

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5R)-5'-C-Fluor-5'-S-methyl-5'-thioadenosin [German] [ACD/IUPAC Name]
(5R)-5'-C-Fluoro-5'-S-methyl-5'-thioadenosine [ACD/IUPAC Name]
(5R)-5'-C-Fluoro-5'-S-méthyl-5'-thioadénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-C-fluoro-5'-S-methyl-5'-thio-, (5R)- [ACD/Index Name]
(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-((R)-fluoro(methylthio)methyl)tetrahydrofuran-3,4-diol
119771-21-0 [RN]
5'-deoxy-5'-fluoro-5'-(methylthio)adenosine
5'-Dfma
Adenosine, 5'-C-fluoro-5'-S-methyl-5'-thio-, (5'R)-

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

Density: 1.9±0.1 g/cm3
Boiling Point: 649.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.6±34.3 °C
Index of Refraction: 1.821
Molar Refractivity: 71.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.44
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.57
Polar Surface Area: 145 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 79.3±7.0 dyne/cm
Molar Volume: 163.5±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-014  (Modified Grain method)
    Subcooled liquid VP: 5.36E-012 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):  3674
       log Kow used: -1.03 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -20.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3338
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0266
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2881
 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):  7.15E-010 Pa (5.36E-012 mm Hg)
  Log Koa (Koawin est  ): 19.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+003 
       Octanol/air (Koa) model:  8.67E+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 = 221.0410 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+019  hours   (6.706E+017 days)
    Half-Life from Model Lake : 1.756E+020  hours   (7.315E+018 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       2.26e-010       1.16         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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