ChemSpider 2D Image | Silane, trimethyl[(3,7,11-trimethyl-2,6,10-dodecatrienyl)oxy]- | C18H34OSi

Silane, trimethyl[(3,7,11-trimethyl-2,6,10-dodecatrienyl)oxy]-

  • Molecular FormulaC18H34OSi
  • Average mass294.547 Da
  • Monoisotopic mass294.237885 Da
  • ChemSpider ID4517928
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl trimethylsilyl ether
Silane, trimethyl[(3,7,11-trimethyl-2,6,10-dodecatrienyl)oxy]-
Silane, trimethyl[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy]- [ACD/Index Name]
Trimethyl{[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}silan [German] [ACD/IUPAC Name]
Trimethyl{[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}silane [ACD/IUPAC Name]
Triméthyl{[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]oxy}silane [French] [ACD/IUPAC Name]
3,7,11-Trimethyl-2,6,10-dodecatrienyl trimethylsilyl ether
Farnesol, trimethylsilyl ether
trans, trans-Farnesol, trimethylsilyl ether
  • Gas Chromatography
    • Retention Index (Kovats):

      1752 (estimated with error: 89) NIST Spectra mainlib_79121, mainlib_352678, replib_43219
    • Retention Index (Linear):

      1800.2 (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: 57305029; 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: 340.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 161.2±12.3 °C
Index of Refraction: 1.462
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 112229.74
ACD/KOC (pH 5.5): 143365.94
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 112229.74
ACD/KOC (pH 7.4): 143365.94
Polar Surface Area: 9 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 348.0±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000579  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001212
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  1.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6073
   Biowin2 (Non-Linear Model)     :   0.2361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1044
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1885
 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):  0.0772 Pa (0.000579 mm Hg)
  Log Koa (Koawin est  ): 6.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-005 
       Octanol/air (Koa) model:  1.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  8.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.9855 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.314 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.292E+005
      Log Koc:  5.517 

 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 = 3.110 (BCF = 1289)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.957 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.752  hours
    Half-Life from Model Lake :        163  hours   (6.793 days)

 Removal In Wastewater Treatment:
    Total removal:              94.58  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    90.15  percent
    Total to Air:                3.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00274         0.174        1000       
   Water     1.92            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.08e+003 hr




                    

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