ChemSpider 2D Image | Trimethylsilyl (2Z)-2-[(trimethylsilyl)oxy]-2-hexenoate | C12H26O3Si2

Trimethylsilyl (2Z)-2-[(trimethylsilyl)oxy]-2-hexenoate

  • Molecular FormulaC12H26O3Si2
  • Average mass274.504 Da
  • Monoisotopic mass274.142059 Da
  • ChemSpider ID4523065
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-[(Triméthylsilyl)oxy]-2-hexénoate de triméthylsilyle [French] [ACD/IUPAC Name]
2-Hexenoic acid, 2-[(trimethylsilyl)oxy]-, trimethylsilyl ester
2-Hexenoic acid, 2-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (2Z)- [ACD/Index Name]
Trimethylsilyl (2Z)-2-[(trimethylsilyl)oxy]-2-hexenoate [ACD/IUPAC Name]
Trimethylsilyl-(2Z)-2-[(trimethylsilyl)oxy]-2-hexenoat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 91.7±18.2 °C
Index of Refraction: 1.434
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1848.55
ACD/KOC (pH 5.5): 7585.68
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1848.55
ACD/KOC (pH 7.4): 7585.68
Polar Surface Area: 36 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 301.4±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0163  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9959
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3061.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.912E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  0.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7253
   Biowin2 (Non-Linear Model)     :   0.7220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8909  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0602
 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):  2.17 Pa (0.0163 mm Hg)
  Log Koa (Koawin est  ): 4.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  9.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  7.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7775 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 8.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2740
      Log Koc:  3.438 

 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 = 3.121 (BCF = 1321)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.0592 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.707  hours
    Half-Life from Model Lake :      157.5  hours   (6.565 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.32  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    50.20  percent
    Total to Air:               46.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            5.78         1000       
   Water     15.2            360          1000       
   Soil      67.9            720          1000       
   Sediment  15.9            3.24e+003    0          
     Persistence Time: 399 hr




                    

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