ChemSpider 2D Image | 2-[2-(5-Fluoro-1H-indol-3-yl)ethoxy]adenosine | C20H21FN6O5

2-[2-(5-Fluoro-1H-indol-3-yl)ethoxy]adenosine

  • Molecular FormulaC20H21FN6O5
  • Average mass444.416 Da
  • Monoisotopic mass444.155731 Da
  • ChemSpider ID17331857

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-[2-(5-Fluor-1H-indol-3-yl)ethoxy]adenosin [German] [ACD/IUPAC Name]
2-[2-(5-Fluoro-1H-indol-3-yl)ethoxy]adenosine [ACD/IUPAC Name]
2-[2-(5-Fluoro-1H-indol-3-yl)éthoxy]adénosine [French] [ACD/IUPAC Name]
Adenosine, 2-[2-(5-fluoro-1H-indol-3-yl)ethoxy]- [ACD/Index Name]
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-fluoro-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
2-(3"-(5''-fluoro-indolyl)ethyloxy)adenosine
CHEMBL373478
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373478/

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

Density: 1.8±0.1 g/cm3
Boiling Point: 863.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±3.0 kJ/mol
Flash Point: 475.7±37.1 °C
Index of Refraction: 1.802
Molar Refractivity: 105.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 41.02
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.19
Polar Surface Area: 165 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 77.1±7.0 dyne/cm
Molar Volume: 245.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-023  (Modified Grain method)
    Subcooled liquid VP: 1.6E-019 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):  2.192
       log Kow used: 2.06 (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 :   1.23E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -25.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1924
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0134  (months      )
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0638
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4882
 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):  2.13E-017 Pa (1.6E-019 mm Hg)
  Log Koa (Koawin est  ): 27.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+011 
       Octanol/air (Koa) model:  5.61E+014 
   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 = 248.6407 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  92.46
      Log Koc:  1.966 

 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 = 0.235 (BCF = 1.717)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+024  hours   (4.181E+022 days)
    Half-Life from Model Lake : 1.095E+025  hours   (4.561E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       1.26e-007       1.03         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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