ChemSpider 2D Image | 2,2,5,8,8-Pentamethyl-5-[(trimethylsilyl)oxy]-3,7-dioxa-2,8-disilanonane | C13H34O3Si3

2,2,5,8,8-Pentamethyl-5-[(trimethylsilyl)oxy]-3,7-dioxa-2,8-disilanonane

  • Molecular FormulaC13H34O3Si3
  • Average mass322.664 Da
  • Monoisotopic mass322.181580 Da
  • ChemSpider ID481379

More details:

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

2,2,5,8,8-Pentamethyl-5-[(trimethylsilyl)oxy]-3,7-dioxa-2,8-disilanonan [German] [ACD/IUPAC Name]
2,2,5,8,8-Pentaméthyl-5-[(triméthylsilyl)oxy]-3,7-dioxa-2,8-disilanonane [French] [ACD/IUPAC Name]
2,2,5,8,8-Pentamethyl-5-[(trimethylsilyl)oxy]-3,7-dioxa-2,8-disilanonane [ACD/IUPAC Name]
3,7-Dioxa-2,8-disilanonane, 2,2,5,8,8-pentamethyl-5-[(trimethylsilyl)oxy]- [ACD/Index Name]
Propanetriol, 2-methyl-, tris-O-(trimethylsilyl)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 255.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 99.1±23.6 °C
Index of Refraction: 1.421
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5275.74
ACD/KOC (pH 5.5): 16069.51
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5275.74
ACD/KOC (pH 7.4): 16069.51
Polar Surface Area: 28 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 20.0±3.0 dyne/cm
Molar Volume: 369.5±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0386  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3134
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.229E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -1.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4100
   Biowin2 (Non-Linear Model)     :   0.0357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0772
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2419
 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):  4.96 Pa (0.0372 mm Hg)
  Log Koa (Koawin est  ): 6.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-007 
       Octanol/air (Koa) model:  5.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-005 
       Mackay model           :  4.84E-005 
       Octanol/air (Koa) model:  4.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7042 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.744E+004
      Log Koc:  4.942 

 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 = 3.321 (BCF = 2094)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.408  hours
    Half-Life from Model Lake :      176.9  hours   (7.37 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    78.38  percent
    Total to Air:                6.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           6.16         1000       
   Water     6.53            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  23.8            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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