TMOS C4H12O4Si structure – Flashcards

Flashcard maker : Ember Wagner

C4H12O4Si structure
Molecular Formula C4H12O4Si
Average mass 152.221 Da
Density 1.0±0.1 g/cm3
Boiling Point 121.2±8.0 °C at 760 mmHg
Flash Point 28.9±0.0 °C
Molar Refractivity 36.3±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 19.9±3.0 dyne/cm
Molar Volume 155.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      4-5 °C Alfa Aesar
      -2 °C Jean-Claude Bradley Open Melting Point Dataset 18941
      5 °C Jean-Claude Bradley Open Melting Point Dataset 8496
      4-5 °C Alfa Aesar L09716
      -4 °C SynQuest 6183-1-04
      -4 °C LabNetwork LN00193983
    • Experimental Boiling Point:

      121-122 °C Alfa Aesar
      121-122 °C Alfa Aesar L09716
      121-122 °C SynQuest 6183-1-04
      121-122 °C Oakwood
      [S15925]
      121-122 °C LabNetwork LN00193983
    • Experimental Vapor Pressure:

      3.35 mmHg SynQuest 6183-1-04
    • Experimental Flash Point:

      26 °C Alfa Aesar
      26 °C Alfa Aesar
      26 °F (-3.3333 °C)
      Alfa Aesar L09716
      26 °C SynQuest 6183-1-04
      20 °C Oakwood
      [S15925]
      20 °C LabNetwork LN00193983
    • Experimental Gravity:

      20 g/mL Merck Millipore 2568
      20 g/l Merck Millipore 2568, 814651
      1.032 g/mL Alfa Aesar L09716
      1.023 g/mL SynQuest 6183-1-04
      1.032 g/mL Oakwood
      [S15925]
    • Experimental Refraction Index:

      1.368 Alfa Aesar L09716
      1.368 SynQuest 6183-1-04
  • Miscellaneous
    • Safety:

      10-26-37/38-41 Alfa Aesar L09716
      26-28-36/37/39-45 Alfa Aesar L09716
      6.1 Alfa Aesar L09716
      Danger Alfa Aesar L09716
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar L09716
      H330-H318-H226-H315-H335 Alfa Aesar L09716
      P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar L09716
      R10,R26,R36/37/38,R41 SynQuest 6183-1-04
      S9,S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 6183-1-04
      TOXIC Alfa Aesar L09716
  • Gas Chromatography
    • Retention Index (Kovats):

      632 (estimated with error: 89) NIST Spectra mainlib_4938, replib_226721, replib_34961, replib_163059, replib_231173
      668 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 681845; Active phase: Apiezon L; Carrier gas: Ar; Data type: Kovats RI; Authors: Kreshkov, A.P.; Kirichenko, E.A.; Markov, B.A., Retention indices of alkoxychlorosilanes, Zh. Anal. Khim., 30(2), 1975, 286-289, In original 345-348.) NIST Spectra nist ri
      668.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 681845; Active phase: Apiezon L; Data type: Kovats RI; Authors: Peetre, I.-B., Gas chromatographic investigation of organometallic compounds and their carbon analogues. II. Improved method for calculating retention indices of tetraalkoxysilanes, J. Chromatogr., 88, 1974, 311-321.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 121.2±8.0 °C at 760 mmHg
Vapour Pressure: 17.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 28.9±0.0 °C
Index of Refraction: 1.382
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.29
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.29
Polar Surface Area: 37 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 19.9±3.0 dyne/cm
Molar Volume: 155.7±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) = -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 122.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15 (Mean VP of Antoine & Grain methods)
 MP (exp database): -2 deg C
 BP (exp database): 121 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.35E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.004E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.93 (KowWin est)
 Log Kaw used: -3.586 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.656
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6751
 Biowin2 (Non-Linear Model) : 0.7000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8628 (weeks )
 Biowin4 (Primary Survey Model) : 3.6281 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2609
 Biowin6 (MITI Non-Linear Model): 0.1429
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5178
 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): 1.87E+003 Pa (14 mm Hg)
 Log Koa (Koawin est ): 1.656
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.61E-009 
 Octanol/air (Koa) model: 1.11E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.8E-008 
 Mackay model : 1.29E-007 
 Octanol/air (Koa) model: 8.89E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.3184 E-12 cm3/molecule-sec
 Half-Life = 3.223 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 38.679 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 757.6
 Log Koc: 2.879 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -1.93 (estimated)

 Volatilization from Water:
 Henry LC: 6.35E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 115 hours (4.792 days)
 Half-Life from Model Lake : 1358 hours (56.59 days)

 Removal In Wastewater Treatment:
 Total removal: 2.20 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.57 77.4 1000 
 Water 46.4 360 1000 
 Soil 47.9 720 1000 
 Sediment 0.0849 3.24e+003 0 
 Persistence Time: 348 hr




 

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