ChemSpider 2D Image | 1-[2,5-Anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione | C11H14N2O6

1-[2,5-Anhydro-4-(hydroxymethyl)-α-L-lyxofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC11H14N2O6
  • Average mass270.239 Da
  • Monoisotopic mass270.085175 Da
  • ChemSpider ID8396572

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[2,5-Anhydro-4-(hydroxymethyl)-α-L-lyxofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-[2,5-Anhydro-4-(hydroxymethyl)-α-L-lyxofuranosyl]-5-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-[2,5-Anhydro-4-(hydroxyméthyl)-α-L-lyxofuranosyl]-5-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-[2,5-anhydro-4-C-(hydroxymethyl)-α-L-lyxofuranosyl]-5-methyl- [ACD/Index Name]
206055-67-6 [RN]
1-((1s,3r,4r,7s)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl)-5-methylpyrimidine-2,4(1h,3h)-dione
1-(2'-O,4-c-Methylene-β-d-ribofuranosyl)thymine
1-(2'-O,4-C-Methylene-β-D-ribofuranosyl)-thymine
1-(2'-O-4-C-Methylene-?-D-ribofuranosyl)thymine
1-(2'-O-4-C-Methylene-b-D-ribofuranosyl)thymine
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 60.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): -0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.89
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.81
    Polar Surface Area: 108 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 73.9±3.0 dyne/cm
    Molar Volume: 169.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.39E-012 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):  5315
       log Kow used: 0.63 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.850E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -17.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0577
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4141
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1241
 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):  1.85E-010 Pa (1.39E-012 mm Hg)
  Log Koa (Koawin est  ): 18.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+004 
       Octanol/air (Koa) model:  4.1E+005 
   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 = 102.3695 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+016  hours   (6.427E+014 days)
    Half-Life from Model Lake : 1.683E+017  hours   (7.011E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.47e-007       2.27         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement