2,2,8,8-Tetramethyl-5-[(trimethylsilyl)oxy]-3,7-dioxa-2,8-disilanonane C12H32O3Si3 structure – Flashcards
Flashcard maker : Julia Rush
| Molecular Formula | C12H32O3Si3 |
| Average mass | 308.637 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 240.3±25.0 °C at 760 mmHg |
| Flash Point | 90.7±23.6 °C |
| Molar Refractivity | 89.0±0.3 cm3 |
| Polarizability | 35.3±0.5 10-24cm3 |
| Surface Tension | 19.6±3.0 dyne/cm |
| Molar Volume | 353.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 240.3±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.8±3.0 kJ/mol |
| Flash Point: | 90.7±23.6 °C |
| Index of Refraction: | 1.418 |
| Molar Refractivity: | 89.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.39 |
| ACD/LogD (pH 5.5): | 4.88 |
| ACD/BCF (pH 5.5): | 3009.93 |
| ACD/KOC (pH 5.5): | 10753.40 |
| ACD/LogD (pH 7.4): | 4.88 |
| ACD/BCF (pH 7.4): | 3009.93 |
| ACD/KOC (pH 7.4): | 10753.40 |
| Polar Surface Area: | 28 Å2 |
| Polarizability: | 35.3±0.5 10-24cm3 |
| Surface Tension: | 19.6±3.0 dyne/cm |
| Molar Volume: | 353.3±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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.53 (Adapted Stein & Brown method) Melting Pt (deg C): -0.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0685 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9252 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1708e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.007E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -1.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6006 Biowin2 (Non-Linear Model) : 0.2020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5171 (weeks-months) Biowin4 (Primary Survey Model) : 3.4024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1542 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0061 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): 8.65 Pa (0.0649 mm Hg) Log Koa (Koawin est ): 6.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47E-007 Octanol/air (Koa) model: 2.56E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.25E-005 Mackay model : 2.77E-005 Octanol/air (Koa) model: 2.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2657 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.858 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.796E+004 Log Koc: 4.763 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 = 2.972 (BCF = 937) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 0.00138 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.538 hours Half-Life from Model Lake : 175 hours (7.292 days) Removal In Wastewater Treatment: Total removal: 75.34 percent Total biodegradation: 0.52 percent Total sludge adsorption: 63.03 percent Total to Air: 11.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.49 7.72 1000 Water 8.04 900 1000 Soil 80.4 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 1.05e+003 hr
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