ChemSpider 2D Image | Trimethyl(2-(4-[(trimethylsilyl)oxy]phenyl)ethoxy)silane | C14H26O2Si2

Trimethyl(2-(4-[(trimethylsilyl)oxy]phenyl)ethoxy)silane

  • Molecular FormulaC14H26O2Si2
  • Average mass282.526 Da
  • Monoisotopic mass282.147125 Da
  • ChemSpider ID456461

More details:

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

Benzene, 1-[(trimethylsilyl)oxy]-4-[2-[(trimethylsilyl)oxy]ethyl]- [ACD/Index Name]
Trimethyl(2-(4-[(trimethylsilyl)oxy]phenyl)ethoxy)silane
Trimethyl(4-{2-[(trimethylsilyl)oxy]ethyl}phenoxy)silan [German] [ACD/IUPAC Name]
Trimethyl(4-{2-[(trimethylsilyl)oxy]ethyl}phenoxy)silane [ACD/IUPAC Name]
Triméthyl(4-{2-[(triméthylsilyl)oxy]éthyl}phénoxy)silane [French] [ACD/IUPAC Name]
4-Hydroxyphenylethanol, di-TMS
Ethanol, 2-(4-hydroxyphenyl), bis-TMS

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1475 (estimated with error: 89) NIST Spectra mainlib_72016, replib_373928

    • Retention Index (Linear):

      1566 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 80 C; End T: 240 C; CAS no: 321884100; Active phase: OV-1; Carrier gas: N2; Substrate: Supelcoport; Data type: Linear RI; Authors: Mattsson, M.; Petersson, G., Reference GLC Data for the Analysis of Phenolic Compounds as Trimethylsilyl Derivatives, J. Chromatogr. Sci., 15, 1977, 546-554.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 287.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 107.2±25.8 °C
Index of Refraction: 1.465
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.63
ACD/KOC (pH 5.5): 344.88
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.63
ACD/KOC (pH 7.4): 344.88
Polar Surface Area: 18 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 23.8±3.0 dyne/cm
Molar Volume: 306.6±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    Subcooled liquid VP: 0.00302 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):  0.1429
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.058E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -1.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6677
   Biowin2 (Non-Linear Model)     :   0.3950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0993
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1189
 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):  0.403 Pa (0.00302 mm Hg)
  Log Koa (Koawin est  ): 7.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-006 
       Octanol/air (Koa) model:  2.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000269 
       Mackay model           :  0.000596 
       Octanol/air (Koa) model:  0.000198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3731 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000432 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.13E+004
      Log Koc:  4.960 

 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 = 3.840 (BCF = 6917)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.225  hours
    Half-Life from Model Lake :      165.2  hours   (6.884 days)

 Removal In Wastewater Treatment:
    Total removal:              92.03  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.48  percent
    Total to Air:                1.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.212           6.87         1000       
   Water     3.91            900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  49.7            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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