ChemSpider 2D Image | 1-(3-Azido-2,3-dideoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione | C10H13N5O4

1-(3-Azido-2,3-dideoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC10H13N5O4
  • Average mass267.241 Da
  • Monoisotopic mass267.096741 Da
  • ChemSpider ID5524

More details:

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

1-(3-Azido-2,3-dideoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(3-Azido-2,3-dideoxypentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
1-(3-Azido-2,3-didesoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-(3-Azido-2,3-didésoxypentofuranosyl)-5-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-(3-azido-2,3-dideoxypentofuranosyl)-5-methyl- [ACD/Index Name]
1-((2R,4S,5S)-4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione
1-(3-azido-2,3-dideoxypentofuranosyl)-2-hydroxy-5-methylpyrimidin-4(1H)-one
1-(3-azido-2,3-dideoxypentofuranosyl)-4-hydroxy-5-methylpyrimidin-2(1H)-one
1-(4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione
1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006536 [DBID]
NCI60_004566 [DBID]
NSC602670 [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: 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

    Click to predict properties on the Chemicalize site


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