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ChemSpider 2D Image | (9Z)-9-Octadecenyl trimethylsilyl ether | C21H44OSi

(9Z)-9-Octadecenyl trimethylsilyl ether

  • Molecular FormulaC21H44OSi
  • Average mass340.659 Da
  • Monoisotopic mass340.316132 Da
  • ChemSpider ID4518558
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Octadecenyl trimethylsilyl ether
Silane, trimethyl[(9Z)-9-octadecen-1-yloxy]- [ACD/Index Name]
Trimethyl[(9Z)-9-octadecen-1-yloxy]silan [German] [ACD/IUPAC Name]
Trimethyl[(9Z)-9-octadecen-1-yloxy]silane [ACD/IUPAC Name]
Triméthyl[(9Z)-9-octadécén-1-yloxy]silane [French] [ACD/IUPAC Name]
Octadec-9Z-enol trimethylsilyl ether
Oleyl alcohol , trimethylsilyl ether
Silane, trimethyl(9-octadecenyloxy)-, (Z)-
  • Gas Chromatography
    • Retention Index (Kovats):

      2103 (estimated with error: 89) NIST Spectra mainlib_352685, replib_144381
    • Retention Index (Linear):

      2126.4 (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: 78695257; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 389.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 194.1±12.3 °C
Index of Refraction: 1.447
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 10.13
ACD/LogD (pH 5.5): 9.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2646479.00
ACD/LogD (pH 7.4): 9.27
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2646479.00
Polar Surface Area: 9 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 410.9±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) =  9.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-005  (Modified Grain method)
    Subcooled liquid VP: 7.08E-005 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):  2.135e-005
       log Kow used: 9.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00096955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.695E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.98  (KowWin est)
  Log Kaw used:  1.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6938
   Biowin2 (Non-Linear Model)     :   0.5037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4539
   Biowin6 (MITI Non-Linear Model):   0.3248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4429
 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):  0.00944 Pa (7.08E-005 mm Hg)
  Log Koa (Koawin est  ): 8.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  3.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.0026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6217 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.2217 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.499 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.377 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.196E+006
      Log Koc:  6.505 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.76 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.884  hours
    Half-Life from Model Lake :      175.3  hours   (7.305 days)

 Removal In Wastewater Treatment:
    Total removal:              94.06  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0189          1.24         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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