ChemSpider 2D Image | Trimethylsilyl 2-ethylhexanoate | C11H24O2Si

Trimethylsilyl 2-ethylhexanoate

  • Molecular FormulaC11H24O2Si
  • Average mass216.393 Da
  • Monoisotopic mass216.154556 Da
  • ChemSpider ID481280

More details:

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

2-Éthylhexanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Hexanoic acid, 2-ethyl-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl 2-ethylhexanoate [ACD/IUPAC Name]
Trimethylsilyl-2-ethylhexanoat [German] [ACD/IUPAC Name]
2-Ethylhexanoic acid, trimethylsilyl ester

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

Density: 0.9±0.1 g/cm3
Boiling Point: 221.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 73.2±14.3 °C
Index of Refraction: 1.422
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 755.81
ACD/KOC (pH 5.5): 3999.17
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 755.81
ACD/KOC (pH 7.4): 3999.17
Polar Surface Area: 26 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 249.7±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):  217.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.146  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.854
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -0.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.8556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0193  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8046  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2174
   Biowin6 (MITI Non-Linear Model):   0.1186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0586
 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):  18.1 Pa (0.136 mm Hg)
  Log Koa (Koawin est  ): 5.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  3.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-006 
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  2.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8170 E-12 cm3/molecule-sec
      Half-Life =     1.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.3
      Log Koc:  2.828 

 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 = 3.166 (BCF = 1466)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.549  hours
    Half-Life from Model Lake :      140.2  hours   (5.844 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    57.50  percent
    Total to Air:               35.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.69            37.7         1000       
   Water     12.8            360          1000       
   Soil      68.2            720          1000       
   Sediment  15.3            3.24e+003    0          
     Persistence Time: 473 hr

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