Phenyltriethoxysilane C12H20O3Si structure – Flashcards
Flashcard maker : Alice Rees
Contents
| Molecular Formula | C12H20O3Si |
| Average mass | 240.371 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 236.5±0.0 °C at 760 mmHg |
| Flash Point | 102.5±26.2 °C |
| Molar Refractivity | 68.5±0.4 cm3 |
| Polarizability | 27.2±0.5 10-24cm3 |
| Surface Tension | 29.2±5.0 dyne/cm |
| Molar Volume | 243.1±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 236.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.4±3.0 kJ/mol |
| Flash Point: | 102.5±26.2 °C |
| Index of Refraction: | 1.475 |
| Molar Refractivity: | 68.5±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.99 |
| ACD/LogD (pH 5.5): | 2.54 |
| ACD/BCF (pH 5.5): | 50.00 |
| ACD/KOC (pH 5.5): | 572.47 |
| ACD/LogD (pH 7.4): | 2.54 |
| ACD/BCF (pH 7.4): | 50.00 |
| ACD/KOC (pH 7.4): | 572.47 |
| Polar Surface Area: | 28 Å2 |
| Polarizability: | 27.2±0.5 10-24cm3 |
| Surface Tension: | 29.2±5.0 dyne/cm |
| Molar Volume: | 243.1±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) = 2.02 Log Kow (Exper. database match) = 2.99 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.57 (Adapted Stein & Brown method) Melting Pt (deg C): 52.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00276 (Modified Grain method) BP (exp database): 112-113 @ 10 mm Hg deg C Subcooled liquid VP: 0.0049 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 74.73 log Kow used: 2.99 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.168E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (exp database) Log Kaw used: -3.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7612 Biowin2 (Non-Linear Model) : 0.8013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6900 (weeks-months) Biowin4 (Primary Survey Model) : 3.5058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1876 Biowin6 (MITI Non-Linear Model): 0.0783 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4164 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): 0.653 Pa (0.0049 mm Hg) Log Koa (Koawin est ): 6.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E-006 Octanol/air (Koa) model: 4.7E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000166 Mackay model : 0.000367 Octanol/air (Koa) model: 3.76E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4700 E-12 cm3/molecule-sec Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.808E+004 Log Koc: 4.764 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 = 1.602 (BCF = 40.02) log Kow used: 2.99 (expkow database) Volatilization from Water: Henry LC: 1.25E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 74.2 hours (3.092 days) Half-Life from Model Lake : 939.5 hours (39.14 days) Removal In Wastewater Treatment: Total removal: 6.25 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.46 percent Total to Air: 0.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.556 12.5 1000 Water 18.9 900 1000 Soil 80.1 1.8e+003 1000 Sediment 0.422 8.1e+003 0 Persistence Time: 993 hr
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