ChemSpider 2D Image | (11E)-12-(Trimethylsilyl)-11-dodecen-2-one | C15H30OSi

(11E)-12-(Trimethylsilyl)-11-dodecen-2-one

  • Molecular FormulaC15H30OSi
  • Average mass254.484 Da
  • Monoisotopic mass254.206589 Da
  • ChemSpider ID10006634
  • Double-bond stereo - Double-bond stereo


More details:






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

(11E)-12-(Trimethylsilyl)-11-dodecen-2-on [German] [ACD/IUPAC Name]
(11E)-12-(Trimethylsilyl)-11-dodecen-2-one [ACD/IUPAC Name]
(11E)-12-(Triméthylsilyl)-11-dodécén-2-one [French] [ACD/IUPAC Name]
11-Dodecen-2-one, 12-(trimethylsilyl)-, (11E)- [ACD/Index Name]
(11E)-12-(TRIMETHYLSILYL)DODEC-11-EN-2-ONE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 329.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 153.2±23.2 °C
Index of Refraction: 1.444
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3093.81
ACD/KOC (pH 5.5): 10967.04
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3093.81
ACD/KOC (pH 7.4): 10967.04
Polar Surface Area: 17 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 302.6±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    Subcooled liquid VP: 0.00238 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):  0.2228
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010378 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -1.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.2577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4821
   Biowin6 (MITI Non-Linear Model):   0.3972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1868
 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):  0.317 Pa (0.00238 mm Hg)
  Log Koa (Koawin est  ): 7.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-006 
       Octanol/air (Koa) model:  2.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000341 
       Mackay model           :  0.000756 
       Octanol/air (Koa) model:  0.000205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5069 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.1069 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.820 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3847
      Log Koc:  3.585 

 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 = 2.809 (BCF = 644.3)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.177  hours
    Half-Life from Model Lake :      157.5  hours   (6.563 days)

 Removal In Wastewater Treatment:
    Total removal:              91.81  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.31  percent
    Total to Air:                1.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           3.39         1000       
   Water     4.05            900          1000       
   Soil      47.3            1.8e+003     1000       
   Sediment  48.5            8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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