ChemSpider 2D Image | 3'-Azido-3'-deoxy-5'-O-[(1-methyl-1,4-dihydro-3-pyridinyl)carbonyl]thymidine | C17H20N6O5

3'-Azido-3'-deoxy-5'-O-[(1-methyl-1,4-dihydro-3-pyridinyl)carbonyl]thymidine

  • Molecular FormulaC17H20N6O5
  • Average mass388.378 Da
  • Monoisotopic mass388.149506 Da
  • ChemSpider ID65155

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3'-Azido-3'-deoxy-5'-O-[(1-methyl-1,4-dihydro-3-pyridinyl)carbonyl]thymidine [ACD/IUPAC Name]
3'-Azido-3'-desoxy-5'-O-[(1-methyl-1,4-dihydro-3-pyridinyl)carbonyl]thymidin [German] [ACD/IUPAC Name]
3'-Azido-3'-désoxy-5'-O-[(1-méthyl-1,4-dihydro-3-pyridinyl)carbonyl]thymidine [French] [ACD/IUPAC Name]
Thymidine, 3'-azido-3'-deoxy-5'-O-[(1,4-dihydro-1-methyl-3-pyridinyl)carbonyl]- [ACD/Index Name]
116333-41-6 [RN]
5'-(1,4-dihydro-1-methyl-3-pyridinylcarbonyl)-3'-azido-3'-deoxythymidine
5'-[(1,4-Dihydro-1-methyl-3-pyridinylcarbonyl)oxy]-3'-azido-2',3'-deoxythymidine
AZT Prodrug
Azt-cds
AZT-DHP
More...

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

AIDS000044 [DBID]
AIDS-000044 [DBID]

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: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.88
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.02
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.22
Polar Surface Area: 101 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) =  -5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  792.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-019  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  1e+006
       log Kow used: -5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2004.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.328E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.07  (KowWin est)
  Log Kaw used:  -24.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1837
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2154  (months      )
   Biowin4 (Primary Survey Model) :   3.2172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0434
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3108
 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):  6.97E-014 Pa (5.23E-016 mm Hg)
  Log Koa (Koawin est  ): 19.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3E+007 
       Octanol/air (Koa) model:  2.88E+006 
   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 = 194.9465 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.412500 E-17 cm3/molecule-sec
      Half-Life =     0.336 Days (at 7E11 mol/cm3)
      Half-Life =      8.060 Hrs
   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]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.527E+022  hours   (2.72E+021 days)
    Half-Life from Model Lake : 7.121E+023  hours   (2.967E+022 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       1.11e-009       1.13         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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