{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}acetaldehyde C8H18O2Si structure

Flashcard maker : Lily Taylor

Molecular Formula C8H18O2Si
Average mass 174.313 Da
Density 0.9±0.1 g/cm3
Boiling Point 161.0±23.0 °C at 760 mmHg
Flash Point 42.7±18.2 °C
Molar Refractivity 49.7±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 22.0±3.0 dyne/cm
Molar Volume 200.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      165-167 °C (Literature) LabNetwork LN00194950
    • Experimental Gravity:

      0.91 g/mL Fluorochem
      0.91 g/l Fluorochem S25086
    • Experimental Refraction Index:

      1.432 Gelest
      [SIB1939.3]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-41526]
    • Safety:

      20/21/22 Novochemy
      [NC-41526]
      20/21/36/37/39 Novochemy
      [NC-41526]
      GHS07; GHS09 Novochemy
      [NC-41526]
      H332; H403 Novochemy
      [NC-41526]
      IRRITANT Matrix Scientific 094843
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-41526]
      R52/747 Novochemy
      [NC-41526]
      Warning Novochemy
      [NC-41526]

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 161.0±23.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 42.7±18.2 °C
Index of Refraction: 1.412
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.57
ACD/KOC (pH 5.5): 421.20
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.57
ACD/KOC (pH 7.4): 421.20
Polar Surface Area: 26 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 200.1±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): 176.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.15 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 767.2
 log Kow used: 2.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4149e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.47E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.438E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.21 (KowWin est)
 Log Kaw used: -1.996 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.206
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7653
 Biowin2 (Non-Linear Model) : 0.9975
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6242 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6394 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7240
 Biowin6 (MITI Non-Linear Model): 0.7618
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2525
 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): 140 Pa (1.05 mm Hg)
 Log Koa (Koawin est ): 4.206
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.14E-008 
 Octanol/air (Koa) model: 3.94E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.74E-007 
 Mackay model : 1.71E-006 
 Octanol/air (Koa) model: 3.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 64.1471 E-12 cm3/molecule-sec
 Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.001 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 95.81
 Log Koc: 1.981 

 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 = 0.998 (BCF = 9.958)
 log Kow used: 2.21 (estimated)

 Volatilization from Water:
 Henry LC: 0.000247 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.477 hours
 Half-Life from Model Lake : 159.5 hours (6.648 days)

 Removal In Wastewater Treatment:
 Total removal: 12.69 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.21 percent
 Total to Air: 10.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.822 4 1000 
 Water 28.2 900 1000 
 Soil 70.8 1.8e+003 1000 
 Sediment 0.144 8.1e+003 0 
 Persistence Time: 439 hr




 

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