ChemSpider 2D Image | 3'-Azido-3'-deoxy-5'-O-isonicotinoylthymidine | C16H16N6O5

3'-Azido-3'-deoxy-5'-O-isonicotinoylthymidine

  • Molecular FormulaC16H16N6O5
  • Average mass372.335 Da
  • Monoisotopic mass372.118225 Da
  • ChemSpider ID413642
  • 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-isonicotinoylthymidine [ACD/IUPAC Name]
3'-Azido-3'-desoxy-5'-O-isonicotinoylthymidin [German] [ACD/IUPAC Name]
3'-Azido-3'-désoxy-5'-O-isonicotinoylthymidine [French] [ACD/IUPAC Name]
Thymidine, 3'-azido-3'-deoxy-5'-O-(4-pyridinylcarbonyl)- [ACD/Index Name]
AZT-Iso
AZT-prodrug
Isonicotinic acid 3-azido-5-(5-methyl-2,4-dioxo-tetrahydro-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl ester-

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

AIDS070696 [DBID]
AIDS-070696 [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: 0.49
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 61.24
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 61.04
Polar Surface Area: 110 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) =  -5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-019  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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: -5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3953 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.025E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.78  (KowWin est)
  Log Kaw used:  -24.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2421
   Biowin2 (Non-Linear Model)     :   0.0362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0498
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4436
 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):  9.07E-014 Pa (6.8E-016 mm Hg)
  Log Koa (Koawin est  ): 18.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+007 
       Octanol/air (Koa) model:  1.7E+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 =  74.7783 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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 :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -5.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.931E+023  hours   (8.044E+021 days)
    Half-Life from Model Lake : 2.106E+024  hours   (8.775E+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       3.36e-010       3.01         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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