ChemSpider 2D Image | 5'-O-Tritylthymidine | C29H28N2O5

5'-O-Tritylthymidine

  • Molecular FormulaC29H28N2O5
  • Average mass484.543 Da
  • Monoisotopic mass484.199829 Da
  • ChemSpider ID448611

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(2R,4S,5R)-4-hydroxy-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
55612-11-8 [RN]
5'-O-Trityl-2'-deoxy-b-D-lyxofuranosylthymine
5'-O-Tritylthymidin [German] [ACD/IUPAC Name]
5'-O-Tritylthymidine [ACD/IUPAC Name]
5'-O-Tritylthymidine [French] [ACD/IUPAC Name]
Thymidine, 5'-O-(triphenylmethyl)- [ACD/Index Name]
[7791-71-1] [RN]
1-((2R,4S,5R)-4-Hydroxy-5-trityloxymethyl-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS189952 [DBID]
AIDS-189952 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 133.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 474.94
    ACD/KOC (pH 5.5): 2867.68
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 471.37
    ACD/KOC (pH 7.4): 2846.10
    Polar Surface Area: 88 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 379.9±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-022  (Modified Grain method)
    Subcooled liquid VP: 2.05E-018 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):  0.143
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -19.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1812
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1249  (months      )
   Biowin4 (Primary Survey Model) :   3.1198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2614
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7856
 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):  2.73E-016 Pa (2.05E-018 mm Hg)
  Log Koa (Koawin est  ): 23.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+010 
       Octanol/air (Koa) model:  8.3E+010 
   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 =  97.5517 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 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    :  6586
      Log Koc:  3.819 

 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 = 2.725 (BCF = 530.6)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.318E+017  hours   (2.632E+016 days)
    Half-Life from Model Lake : 6.892E+018  hours   (2.872E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00902         2.37         1000       
   Water     8.41            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  7.4             1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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