ChemSpider 2D Image | 8-Azido-2'-deoxyadenosine | C10H12N8O3

8-Azido-2'-deoxyadenosine

  • Molecular FormulaC10H12N8O3
  • Average mass292.254 Da
  • Monoisotopic mass292.103241 Da
  • ChemSpider ID18661461

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

131265-35-5 [RN]
8-Azido-2'-deoxyadenosine [ACD/IUPAC Name]
8-Azido-2'-desoxyadenosin [German] [ACD/IUPAC Name]
8-Azido-2'-désoxyadénosine [French] [ACD/IUPAC Name]
Adenosine, 8-azido-2'-deoxy- [ACD/Index Name]
6612-70-0 [RN]
8-AZIDO-2/'-DEOXYADENOSINE
8-Azido-2’-deoxyadenosine
8-AZIDO-2-DEOXYADENOSINE
MFCD04973662

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -1.93
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.39
    ACD/LogD (pH 7.4): -0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.47
    Polar Surface Area: 132 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) =  -7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-021  (Modified Grain method)
    Subcooled liquid VP: 5.31E-018 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: -7.06 (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 :   1.10E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.06  (KowWin est)
  Log Kaw used:  -27.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3443
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0577
 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):  7.08E-016 Pa (5.31E-018 mm Hg)
  Log Koa (Koawin est  ): 20.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E+009 
       Octanol/air (Koa) model:  4.75E+007 
   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 = 112.8513 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 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    :  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: -7.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.115E+025  hours   (3.798E+024 days)
    Half-Life from Model Lake : 9.944E+026  hours   (4.143E+025 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       6.38e-011       2.27         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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