2D

3D

Save

Zoom

2,2,4,4,6-Pentamethyl-6-[(trimethylsilyl)oxy]-1,3,5,2,4,6-trioxatrisilinane

ChemSpider ID: 11668367
Molecular Formula: C₈H₂₄O₄Si₄
Monoisotopic mass: 296.075165 Da
Systematic name

2,2,4,4,6-Pentamethyl-6-[(trimethylsilyl)oxy]-1,3,5,2,4,6-trioxatrisilinane
SMILES and InChIs

SMILES:

C[Si](C)(C)O[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1 Copied

Std. InChI:

InChI=1S/C8H24O4Si4/c1-13(2,3)9-16(8)11-14(4,5)10-15(6,7)12-16/h1-8H3 Copied

Std. InChIKey:

OTOIBUHBRMYFLY-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	36.92 Å²
Index of Refraction:	1.423	Molar Refractivity:	79.025 cm³
Molar Volume:	310.077 cm³	Polarizability:	31.328 10^-24cm³
Surface Tension:	18.4230003356934 dyne/cm	Density:	0.957 g/cm³
Flash Point:	63.231 °C	Enthalpy of Vaporization:	40.944 kJ/mol
Boiling Point:	190.71 °C at 760 mmHg	Vapour Pressure:	0.74099999666214 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.951  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003823
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.709E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  0.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6063
   Biowin2 (Non-Linear Model)     :   0.2309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1670
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1995
 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):  115 Pa (0.864 mm Hg)
  Log Koa (Koawin est  ): 5.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-008 
       Octanol/air (Koa) model:  9.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.41E-007 
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  7.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1968 E-12 cm3/molecule-sec
      Half-Life =     8.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.796E+004
      Log Koc:  4.254 

 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 = 4.020 (BCF = 1.048e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.0872 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.769  hours
    Half-Life from Model Lake :      163.7  hours   (6.821 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.59  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    74.11  percent
    Total to Air:               22.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             214          1000       
   Water     3.24            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  56.4            8.1e+003     0          
     Persistence Time: 2.09e+003 hr