ChemSpider 2D Image | 4-Methoxyphenol, TMS ether | C10H16O2Si

4-Methoxyphenol, TMS ether

  • Molecular FormulaC10H16O2Si
  • Average mass196.318 Da
  • Monoisotopic mass196.091949 Da
  • ChemSpider ID455549

More details:

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

(4-Methoxyphenoxy)(trimethyl)silan [German] [ACD/IUPAC Name]
(4-Methoxyphenoxy)(trimethyl)silane [ACD/IUPAC Name]
(4-Méthoxyphénoxy)(triméthyl)silane [French] [ACD/IUPAC Name]
(p-Methoxyphenoxy)trimethylsilane
4-Methoxy-1-trimethylsilyloxybenzene
4-Methoxyphenol, TMS ether
4-Methoxyphenol, trimethylsilyl ether
Benzene, 1-methoxy-4-[(trimethylsilyl)oxy]- [ACD/Index Name]
Silane, (4-methoxyphenoxy)trimethyl-
Silane, (p-methoxyphenoxy)trimethyl-
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1167 (estimated with error: 89) NIST Spectra mainlib_352897, replib_40363, replib_307965

    • Retention Index (Normal Alkane):

      1259.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 6689389; Active phase: MDN-5S; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fabbri, D.; Vassura, I.; Snape, C.E., Simple off-line flash pyrolysis procedure with in situ silylation for the analysis of hydroxybenzenes in humic acids and coals, J. Chromatogr. A, 967, 2002, 235-242.) NIST Spectra nist ri

    • Retention Index (Linear):

      1271 (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: 6689389; 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
      1296.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 6689389; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1283 (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: 6689389; 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: 1.0±0.1 g/cm3
Boiling Point: 241.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 76.0±20.2 °C
Index of Refraction: 1.471
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.69
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.69
Polar Surface Area: 18 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 206.2±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0757  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.14
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.709E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -1.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7860
   Biowin2 (Non-Linear Model)     :   0.9220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3578
   Biowin6 (MITI Non-Linear Model):   0.2208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3141
 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):  9.53 Pa (0.0715 mm Hg)
  Log Koa (Koawin est  ): 5.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-007 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.52E-005 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8796 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1500
      Log Koc:  3.176 

 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 = 2.326 (BCF = 211.7)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000354 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.747  hours
    Half-Life from Model Lake :      158.4  hours   (6.598 days)

 Removal In Wastewater Treatment:
    Total removal:              35.75  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    25.23  percent
    Total to Air:               10.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.82            12.9         1000       
   Water     10.8            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.17            8.1e+003     0          
     Persistence Time: 954 hr

Click to predict properties on the Chemicalize site


Advertisement