ChemSpider 2D Image | Tecadenoson | C14H19N5O5

Tecadenoson

  • Molecular FormulaC14H19N5O5
  • Average mass337.331 Da
  • Monoisotopic mass337.138611 Da
  • ChemSpider ID139685

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2R,3R,4S,5R)-2-Hydroxymethyl)-5-[6-[(3R)-(tetrahydrofuran-3-ylamino]-9H-purin-9-yl]tetrahydrofuran-3,4-diol
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(3R)-oxolan-3-yl]amino}-9H-purin-9-yl)oxolane-3,4-diol
204512-90-3 [RN]
Adenosine, N-[(3R)-tetrahydro-3-furanyl]- [ACD/Index Name]
GZ1X96601Z
N-[(3R)-Tetrahydro-3-furanyl]adenosin [German] [ACD/IUPAC Name]
N-[(3R)-tetrahydro-3-furanyl]-adenosine
N-[(3R)-Tetrahydro-3-furanyl]adenosine [ACD/IUPAC Name]
N-[(3R)-Tétrahydro-3-furanyl]adénosine [French] [ACD/IUPAC Name]
N-[(3R)-tetrahydrofuran-3-yl]adenosine
More...

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

8179 [DBID]
CVT-510 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 704.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.3±3.0 kJ/mol
    Flash Point: 380.1±35.7 °C
    Index of Refraction: 1.831
    Molar Refractivity: 78.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -1.00
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.62
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.71
    Polar Surface Area: 135 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 86.6±7.0 dyne/cm
    Molar Volume: 178.4±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-016  (Modified Grain method)
    Subcooled liquid VP: 3.63E-014 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):  1748
       log Kow used: -0.80 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.225E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -22.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1347
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7813  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2245
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1144
 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-012 Pa (3.63E-014 mm Hg)
  Log Koa (Koawin est  ): 21.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+005 
       Octanol/air (Koa) model:  4.29E+008 
   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 = 299.6165 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.703 Min
   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    :  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: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.844E+020  hours   (2.018E+019 days)
    Half-Life from Model Lake : 5.284E+021  hours   (2.202E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.17e-009       0.857        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement