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ChemSpider 2D Image | [6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triyltris(oxy)]tris(trimethylsilane) | C15H34O5Si3

[6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triyltris(oxy)]tris(trimethylsilane)

  • Molecular FormulaC15H34O5Si3
  • Average mass378.684 Da
  • Monoisotopic mass378.171417 Da
  • ChemSpider ID481305

More details:

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

[6,8-Dioxabicyclo[3.2.1]octan-2,3,4-triyltris(oxy)]tris(trimethylsilan) [German] [ACD/IUPAC Name]
[6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triyltris(oxy)]tris(trimethylsilane) [ACD/IUPAC Name]
[6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triyltris(oxy)]tris(triméthylsilane) [French] [ACD/IUPAC Name]
Levoglucosan, tris(trimethylsilyl)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 336.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 135.7±28.3 °C
Index of Refraction: 1.452
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1354.08
ACD/KOC (pH 5.5): 6070.58
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1354.08
ACD/KOC (pH 7.4): 6070.58
Polar Surface Area: 46 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 24.6±5.0 dyne/cm
Molar Volume: 378.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    Subcooled liquid VP: 0.000545 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):  5.474
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8907e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -5.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1275
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3259
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3173
 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):  0.0727 Pa (0.000545 mm Hg)
  Log Koa (Koawin est  ): 9.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-005 
       Octanol/air (Koa) model:  0.000458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.0354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5901 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3514
      Log Koc:  3.546 

 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 = 1.896 (BCF = 78.69)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.711E+004  hours   (1546 days)
    Half-Life from Model Lake :  4.05E+005  hours   (1.688E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0885          3.35         1000       
   Water     15.8            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.843           8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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