ChemSpider 2D Image | 8-ethoxy- 9-ethyladenine | C9H13N5O

8-ethoxy- 9-ethyladenine

  • Molecular FormulaC9H13N5O
  • Average mass207.232 Da
  • Monoisotopic mass207.112015 Da
  • ChemSpider ID9980561

More details:

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

634924-89-3 [RN]
8-ethoxy- 9-ethyladenine
8-Ethoxy-9-ethyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-Ethoxy-9-ethyl-9H-purin-6-amine [ACD/IUPAC Name]
8-Éthoxy-9-éthyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 8-ethoxy-9-ethyl- [ACD/Index Name]
[634924-89-3] [RN]
5'-N-Ethylcarboxamidoadenosine |
8-Ethoxy-9-ethyl-9H-purin-6-ylamine
8-ethoxy-9-ethyladenine
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3937
      Adenosine A2A antagonist Tocris Bioscience 3937
      Adenosine A2A receptor (AA2AR) antagonist (Ki values are 643 and 46 nM for rat and human AA2ARs respectively). Most active AA2AR antagonist for human receptors. Displays activity in the treatment of P arkinson's disease in vivo; improves parkinsonian motor deficits and tremors. Exhibits neuroprotective and anti-inflammatory effects. Tocris Bioscience 3937
      Adenosine A2A receptor (AA2AR) antagonist (Ki values are 643 and 46 nM for rat and human AA2ARs respectively). Most active AA2AR antagonist for human receptors. Displays activity in the treatment of Parkinson's disease in vivo; improves parkinsonian motor deficits and tremors. Exhibits neuroprotective and anti-inflammatory effects. Tocris Bioscience 3937
      Adenosine A2A Receptors Tocris Bioscience 3937
      Adenosine Receptors Tocris Bioscience 3937

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

Density: 1.4±0.1 g/cm3
Boiling Point: 394.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.4±28.7 °C
Index of Refraction: 1.671
Molar Refractivity: 55.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 35.97
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.92
Polar Surface Area: 79 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 146.9±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 5.88E-006 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):  1212
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3799e+005 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 :   1.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.342E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5470
   Biowin2 (Non-Linear Model)     :   0.6004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2410
   Biowin6 (MITI Non-Linear Model):   0.0876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5337
 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):  0.000784 Pa (5.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  2.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2747 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.85
      Log Koc:  1.918 

 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 = 0.671 (BCF = 4.684)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.403E+009  hours   (2.251E+008 days)
    Half-Life from Model Lake : 5.894E+010  hours   (2.456E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.91e-006       1.24         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

Click to predict properties on the Chemicalize site


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