ChemSpider 2D Image | 2,4(1H,3H)-Pyrimidinedione, 1-[(3xi)-3-azido-2,3-dideoxy-5-O-D-glucopyranuronosyl-D-glycero-pentofuranosyl]-5-methyl- | C16H21N5O10

2,4(1H,3H)-Pyrimidinedione, 1-[(3ξ)-3-azido-2,3-dideoxy-5-O-D-glucopyranuronosyl-D-glycero-pentofuranosyl]-5-methyl-

  • Molecular FormulaC16H21N5O10
  • Average mass443.365 Da
  • Monoisotopic mass443.128845 Da
  • ChemSpider ID94832

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

2,4(1H,3H)-Pyrimidinedione, 1-[(3ξ)-3-azido-2,3-dideoxy-5-O-D-glucopyranuronosyl-D-glycero-pentofuranosyl]-5-methyl- [ACD/Index Name]
(2S,3S,4S,5R)-6-{[(2S)-3-azido-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
117675-21-5 [RN]
3'-Azido-3'-deoxy-5'- O-β-D-glucopyranuronosylthymidine
3'-Azido-3'-deoxy-5'-O-β-glucopyranuronosylthymidine
AZT glucuronide
GAZT
Thymidine, 3'-azido-3'-deoxy-5'-O-β-D-glucopyranuronosyl- [ACD/Index Name]
Zidovudine glucuronide

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: 15
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.14
ACD/LogD (pH 5.5): -5.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 187 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) =  -7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  939.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-030  (Modified Grain method)
    Subcooled liquid VP: 8.91E-027 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: -7.81 (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:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-036 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.81  (KowWin est)
  Log Kaw used:  -33.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0428
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0357  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2251
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2802
 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):  1.19E-024 Pa (8.91E-027 mm Hg)
  Log Koa (Koawin est  ): 25.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+018 
       Octanol/air (Koa) model:  5.37E+012 
   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 = 131.2365 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 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]:
    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: -7.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.134E+031  hours   (2.973E+030 days)
    Half-Life from Model Lake : 7.783E+032  hours   (3.243E+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       1.29e-007       1.81         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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