ChemSpider 2D Image | 3,5-Dimethyl-1-dimethyl(tert-butyl)silyloxybenzene | C14H24OSi

3,5-Dimethyl-1-dimethyl(tert-butyl)silyloxybenzene

  • Molecular FormulaC14H24OSi
  • Average mass236.425 Da
  • Monoisotopic mass236.159637 Da
  • ChemSpider ID464022

More details:

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

(3,5-Dimethylphenoxy)(dimethyl)(2-methyl-2-propanyl)silan [German] [ACD/IUPAC Name]
(3,5-Dimethylphenoxy)(dimethyl)(2-methyl-2-propanyl)silane [ACD/IUPAC Name]
(3,5-Diméthylphénoxy)(diméthyl)(2-méthyl-2-propanyl)silane [French] [ACD/IUPAC Name]
3,5-Dimethyl-1-dimethyl(tert-butyl)silyloxybenzene
Benzene, 1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3,5-dimethyl- [ACD/Index Name]
3,5-Dimethylphenol tbdms

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1418 (estimated with error: 89) NIST Spectra mainlib_331829, replib_373167, replib_307921

    • Retention Index (Linear):

      1449 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 255837128; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri
      1431 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 255837128; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) 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: 277.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 118.7±8.9 °C
Index of Refraction: 1.475
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.95
ACD/KOC (pH 5.5): 1032.31
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.95
ACD/KOC (pH 7.4): 1032.31
Polar Surface Area: 9 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 264.3±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00723  (Modified Grain method)
    Subcooled liquid VP: 0.0122 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):  0.1158
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -0.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5604
   Biowin2 (Non-Linear Model)     :   0.2854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1860
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9258
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 6.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  7.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  5.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.6278 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.554E+004
      Log Koc:  4.407 

 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 = 4.155 (BCF = 1.429e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.622  hours
    Half-Life from Model Lake :      146.6  hours   (6.109 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    87.95  percent
    Total to Air:                5.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0427          1.74         1000       
   Water     2.84            900          1000       
   Soil      36.9            1.8e+003     1000       
   Sediment  60.2            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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