ChemSpider 2D Image | 2',3',5'-Tris-O-(trimethylsilyl)uridine | C18H36N2O6Si3

2',3',5'-Tris-O-(trimethylsilyl)uridine

  • Molecular FormulaC18H36N2O6Si3
  • Average mass460.745 Da
  • Monoisotopic mass460.188110 Da
  • ChemSpider ID9191184
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2',3',5'-Tris-O-(trimethylsilyl)uridin [German] [ACD/IUPAC Name]
2',3',5'-Tris-O-(trimethylsilyl)uridine [ACD/IUPAC Name]
2',3',5'-Tris-O-(triméthylsilyl)uridine [French] [ACD/IUPAC Name]
Uridine, 2',3',5'-tris-O-(trimethylsilyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.491
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.38
ACD/KOC (pH 5.5): 1445.42
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.59
ACD/KOC (pH 7.4): 1431.26
Polar Surface Area: 86 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 421.6±5.0 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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.73E-010 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):  0.3844
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.630E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1808
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1723  (months      )
   Biowin4 (Primary Survey Model) :   3.1732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5419
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1006
 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):  1.03E-007 Pa (7.73E-010 mm Hg)
  Log Koa (Koawin est  ): 15.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.1 
       Octanol/air (Koa) model:  1.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6917 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.766E+004
      Log Koc:  4.247 

 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 = 2.474 (BCF = 297.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.05E+010  hours   (8.542E+008 days)
    Half-Life from Model Lake : 2.237E+011  hours   (9.319E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.000518        2.81         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.36            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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