ChemSpider 2D Image | 3-(Trimethylsilyl)propanal | C6H14OSi

3-(Trimethylsilyl)propanal

  • Molecular FormulaC6H14OSi
  • Average mass130.260 Da
  • Monoisotopic mass130.081390 Da
  • ChemSpider ID9161451

More details:

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

18146-03-7 [RN]
3-(Trimethylsilyl)propanal [ACD/IUPAC Name]
3-(Trimethylsilyl)propanal [German] [ACD/IUPAC Name]
3-(Triméthylsilyl)propanal [French] [ACD/IUPAC Name]
Propanal, 3-(trimethylsilyl)- [ACD/Index Name]
3-trimethylsilylpropanal
3-tri-methylsilylpropanal
MFCD00077889
MFCD03412113
TRANS-3-(TRIMETHYLSILYL)ALLYL ALCOHOL

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 138.3±23.0 °C at 760 mmHg
    Vapour Pressure: 6.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.6±3.0 kJ/mol
    Flash Point: 37.4±22.6 °C
    Index of Refraction: 1.398
    Molar Refractivity: 38.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.91
    ACD/KOC (pH 5.5): 720.22
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.91
    ACD/KOC (pH 7.4): 720.22
    Polar Surface Area: 17 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 19.8±3.0 dyne/cm
    Molar Volume: 160.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1186
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -1.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9702
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8361
   Biowin6 (MITI Non-Linear Model):   0.9188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7719
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.14E+003 Pa (8.58 mm Hg)
  Log Koa (Koawin est  ): 4.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-009 
       Octanol/air (Koa) model:  3.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.47E-008 
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  2.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0772 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.74
      Log Koc:  1.317 

 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 = 1.003 (BCF = 10.06)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.64  hours
    Half-Life from Model Lake :      135.4  hours   (5.642 days)

 Removal In Wastewater Treatment:
    Total removal:              13.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:               11.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            9.84         1000       
   Water     29.5            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 289 hr

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