ChemSpider 2D Image | MFCD25542524 | C10H13N5O4

MFCD25542524

  • Molecular FormulaC10H13N5O4
  • Average mass267.241 Da
  • Monoisotopic mass267.096741 Da
  • ChemSpider ID397726
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-(3-Azido-2,3-dideoxy-β-D-threo-pentofuranosyl)-4-hydroxy-5-methyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(3-Azido-2,3-dideoxy-β-D-threo-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(3-Azido-2,3-didesoxy-β-D-threo-pentofuranosyl)-4-hydroxy-5-methyl-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(3-Azido-2,3-didésoxy-β-D-thréo-pentofuranosyl)-4-hydroxy-5-méthyl-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1-(3-Azido-2,3-didesoxy-β-D-threo-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-(3-Azido-2,3-didésoxy-β-D-thréo-pentofuranosyl)-5-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-(3-azido-2,3-dideoxy-β-D-threo-pentofuranosyl)-4-hydroxy-5-methyl- [ACD/Index Name]
2,4(1H,3H)-Pyrimidinedione, 1-(3-azido-2,3-dideoxy-β-D-threo-pentofuranosyl)-5-methyl- [ACD/Index Name]
3'-EPIZIDOVUDINE
73971-82-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P8P26XQA0R [DBID]
30516-87-1,73971-82-1 [DBID]
A2169_SIGMA [DBID]
AIDS000364 [DBID]
AIDS-000364 [DBID]
EU-0100015 [DBID]
NSC602670 [DBID]
UNII:P8P26XQA0R [DBID]

    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: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.53
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.22
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.07
    Polar Surface Area: 91 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) =  -7.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  704.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  308.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.54E-020  (Modified Grain method)
        Subcooled liquid VP: 6.74E-017 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: -7.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20506 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.47E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.602E-026 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -7.05  (KowWin est)
      Log Kaw used:  -22.848  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.798
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4312
       Biowin2 (Non-Linear Model)     :   0.0426
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7577  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5804  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1805
       Biowin6 (MITI Non-Linear Model):   0.0232
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1451
     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):  8.99E-015 Pa (6.74E-017 mm Hg)
      Log Koa (Koawin est  ): 15.798
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.34E+008 
           Octanol/air (Koa) model:  1.54E+003 
       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 =  76.9815 E-12 cm3/molecule-sec
          Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.667 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: -7.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.47E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.763E+021  hours   (1.151E+020 days)
        Half-Life from Model Lake : 3.015E+022  hours   (1.256E+021 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       2.57e-007       2.93         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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