ChemSpider 2D Image | Trimethylsilyl peroxide | C6H18O2Si2

Trimethylsilyl peroxide

  • Molecular FormulaC6H18O2Si2
  • Average mass178.377 Da
  • Monoisotopic mass178.084534 Da
  • ChemSpider ID8233642

More details:

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

5796-98-5 [RN]
bis(trimethylsilyl) peroxide
Dioxybis(trimethylsilan) [German] [ACD/IUPAC Name]
Dioxybis(trimethylsilane) [ACD/IUPAC Name]
Dioxybis(triméthylsilane) [French] [ACD/IUPAC Name]
Silane, 1,1'-dioxybis[1,1,1-trimethyl- [ACD/Index Name]
trimethyl(trimethylsilylperoxy)silane
Trimethylsilyl peroxide
Bis(trimethylsilyl)peroxide
Di-trimethylsilyl peroxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 124.6±23.0 °C at 760 mmHg
Vapour Pressure: 15.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 20.5±23.0 °C
Index of Refraction: 1.395
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.45
ACD/KOC (pH 5.5): 1229.39
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.45
ACD/KOC (pH 7.4): 1229.39
Polar Surface Area: 18 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 16.8±3.0 dyne/cm
Molar Volume: 211.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.58
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3740.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.049E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  1.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6626
   Biowin2 (Non-Linear Model)     :   0.6167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1839
   Biowin6 (MITI Non-Linear Model):   0.0753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  2.72E+003 Pa (20.4 mm Hg)
  Log Koa (Koawin est  ): 2.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-009 
       Octanol/air (Koa) model:  1.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-008 
       Mackay model           :  8.82E-008 
       Octanol/air (Koa) model:  1.16E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8976 E-12 cm3/molecule-sec
      Half-Life =    11.916 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 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 = 2.590 (BCF = 389.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.769 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      126.9  hours   (5.286 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    25.62  percent
    Total to Air:               74.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40.5            286          1000       
   Water     38.5            360          1000       
   Soil      12.1            720          1000       
   Sediment  8.87            3.24e+003    0          
     Persistence Time: 159 hr

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