ChemSpider 2D Image | 2-Azido-N-[(2R)-1-(4-hydroxyphenyl)-2-propanyl]-9-(D-ribofuranosyl)-9H-purin-6-amine | C19H22N8O5

2-Azido-N-[(2R)-1-(4-hydroxyphenyl)-2-propanyl]-9-(D-ribofuranosyl)-9H-purin-6-amine

  • Molecular FormulaC19H22N8O5
  • Average mass442.429 Da
  • Monoisotopic mass442.171326 Da
  • ChemSpider ID4589189
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

2-Azido-N-[(2R)-1-(4-hydroxyphenyl)-2-propanyl]-9-(D-ribofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
2-Azido-N-[(2R)-1-(4-hydroxyphenyl)-2-propanyl]-9-(D-ribofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
2-Azido-N-[(2R)-1-(4-hydroxyphényl)-2-propanyl]-9-(D-ribofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 2-azido-N-[(1R)-2-(4-hydroxyphenyl)-1-methylethyl]-9-D-ribofuranosyl- [ACD/Index Name]
2-Azido-N(6)-4-hydroxyphenylisopropyladenosine
98897-11-1 [RN]
Adenosine, 2-azido-N-(2-(4-hydroxyphenyl)-1-methylethyl)-, (R)-
R-Ahpia

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.06
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.09
ACD/KOC (pH 5.5): 126.80
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 126.47
Polar Surface Area: 158 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  877.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-028  (Modified Grain method)
    Subcooled liquid VP: 1.55E-024 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):  1e+006
       log Kow used: -5.04 (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 :   1.30E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-034 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.04  (KowWin est)
  Log Kaw used:  -33.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6020
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1906
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3182
 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):  2.07E-022 Pa (1.55E-024 mm Hg)
  Log Koa (Koawin est  ): 28.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+016 
       Octanol/air (Koa) model:  4.22E+015 
   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 = 153.1626 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 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: -5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.484E+031  hours   (3.952E+030 days)
    Half-Life from Model Lake : 1.035E+033  hours   (4.311E+031 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       3.32e-010       1.68         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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