ChemSpider 2D Image | N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine | C16H18N6O5

N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine

  • Molecular FormulaC16H18N6O5
  • Average mass374.351 Da
  • Monoisotopic mass374.133881 Da
  • ChemSpider ID2338875
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

123369-41-5 [RN]
Adenosine, N-[(5-hydroxy-2-pyridinyl)methyl]- [ACD/Index Name]
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosin [German] [ACD/IUPAC Name]
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine [ACD/IUPAC Name]
N-[(5-Hydroxy-2-pyridinyl)méthyl]adénosine [French] [ACD/IUPAC Name]
N-[(5-Hydroxypyridin-2-yl)methyl]adenosine
6-(5-hydroxy-2-pyridylmethylamino)-9-β-ribofuranosylpurine
Adenosine, N-((5-hydroxy-2-pyridinyl)methyl)-
AMG 1
AMG-1 [Wiki]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 841.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.2±3.0 kJ/mol
Flash Point: 462.8±37.1 °C
Index of Refraction: 1.826
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.77
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.12
Polar Surface Area: 159 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 86.2±7.0 dyne/cm
Molar Volume: 206.0±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-019  (Modified Grain method)
    Subcooled liquid VP: 1.39E-016 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):  1851
       log Kow used: -1.09 (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:
       Phenols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -27.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4256
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0409
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1204
 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):  1.85E-014 Pa (1.39E-016 mm Hg)
  Log Koa (Koawin est  ): 26.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+008 
       Octanol/air (Koa) model:  1.82E+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 = 254.8948 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 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    :  16.63
      Log Koc:  1.221 

 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: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.211E+026  hours   (1.755E+025 days)
    Half-Life from Model Lake : 4.594E+027  hours   (1.914E+026 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       4.95e-013       1.01         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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