ChemSpider 2D Image | Trimethylsilyl (2Z)-2-methyl-3-[(trimethylsilyl)oxy]-2-pentenoate | C12H26O3Si2

Trimethylsilyl (2Z)-2-methyl-3-[(trimethylsilyl)oxy]-2-pentenoate

  • Molecular FormulaC12H26O3Si2
  • Average mass274.504 Da
  • Monoisotopic mass274.142059 Da
  • ChemSpider ID4509541

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Méthyl-3-[(triméthylsilyl)oxy]-2-penténoate de triméthylsilyle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 2-methyl-3-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (2Z)- [ACD/Index Name]
Trimethylsilyl (2Z)-2-methyl-3-[(trimethylsilyl)oxy]-2-pentenoate [ACD/IUPAC Name]
Trimethylsilyl-(2Z)-2-methyl-3-[(trimethylsilyl)oxy]-2-pentenoat [German] [ACD/IUPAC Name]
2-Methyl-3-ketovaleric acid, enol, TMS
2-Methyl-3-oxovaleric acid, O,O'-bis(trimethylsilyl)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 246.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 85.6±18.2 °C
Index of Refraction: 1.433
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1923.82
ACD/KOC (pH 5.5): 7805.52
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1923.82
ACD/KOC (pH 7.4): 7805.52
Polar Surface Area: 36 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 301.2±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.021  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8917
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5031.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.506E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -0.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6169
   Biowin2 (Non-Linear Model)     :   0.2912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0518
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2255
 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):  2.76 Pa (0.0207 mm Hg)
  Log Koa (Koawin est  ): 5.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  6.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-005 
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  5.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6349 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 6.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2456
      Log Koc:  3.390 

 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 = 3.164 (BCF = 1460)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.00987 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.789  hours
    Half-Life from Model Lake :      158.4  hours   (6.602 days)

 Removal In Wastewater Treatment:
    Total removal:              90.14  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    61.59  percent
    Total to Air:               28.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           2.34         1000       
   Water     7.38            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  17.6            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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