ChemSpider 2D Image | 3-(Trimethylsilyl)benzaldehyde | C10H14OSi

3-(Trimethylsilyl)benzaldehyde

  • Molecular FormulaC10H14OSi
  • Average mass178.303 Da
  • Monoisotopic mass178.081390 Da
  • ChemSpider ID9997823

More details:

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

3-(Trimethylsilyl)benzaldehyd [German] [ACD/IUPAC Name]
3-(Trimethylsilyl)benzaldehyde [ACD/IUPAC Name]
3-(Triméthylsilyl)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-(trimethylsilyl)- [ACD/Index Name]
17887-54-6 [RN]
MFCD24674005

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 88.5±22.6 °C
Index of Refraction: 1.489
Molar Refractivity: 54.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 621.76
ACD/KOC (pH 5.5): 3477.56
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 621.76
ACD/KOC (pH 7.4): 3477.56
Polar Surface Area: 17 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 27.4±5.0 dyne/cm
Molar Volume: 188.3±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0489  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.22
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  585.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.674E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -2.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9473
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6272
   Biowin6 (MITI Non-Linear Model):   0.6594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3382
 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):  6.24 Pa (0.0468 mm Hg)
  Log Koa (Koawin est  ): 6.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-007 
       Octanol/air (Koa) model:  1.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3158 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.79E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.1
      Log Koc:  2.368 

 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 = 2.405 (BCF = 253.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.36  hours   (1.015 days)
    Half-Life from Model Lake :      377.7  hours   (15.74 days)

 Removal In Wastewater Treatment:
    Total removal:              32.47  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.91  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             14           1000       
   Water     22              360          1000       
   Soil      73.7            720          1000       
   Sediment  3               3.24e+003    0          
     Persistence Time: 469 hr

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