1,1,1,3,5,5,5-Heptamethyltrisiloxane C7H22O2Si3 structure – Flashcards
Flashcard maker : Viola Marenco
Contents
| Molecular Formula | C7H22O2Si3 |
| Average mass | 222.505 Da |
| Density | |
| Boiling Point | 163.8±23.0 °C at 760 mmHg |
| Flash Point | 52.8±22.6 °C |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- 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: | |
| Boiling Point: | 163.8±23.0 °C at 760 mmHg |
| Vapour Pressure: | 2.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.4±3.0 kJ/mol |
| Flash Point: | 52.8±22.6 °C |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.32 |
| ACD/LogD (pH 5.5): | 4.45 |
| ACD/BCF (pH 5.5): | 1428.10 |
| ACD/KOC (pH 5.5): | 6306.32 |
| ACD/LogD (pH 7.4): | 4.45 |
| ACD/BCF (pH 7.4): | 1428.10 |
| ACD/KOC (pH 7.4): | 6306.32 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): -7.34 (Adapted Stein & Brown method) Melting Pt (deg C): -36.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0005123 log Kow used: 7.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6628e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.343E+005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6459 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2226 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4526 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5235 Biowin6 (MITI Non-Linear Model): 0.2488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5035 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): 3.09E+005 Pa (2.32E+003 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E-012 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.5E-010 Mackay model : 7.76E-010 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.63E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2167 Log Koc: 3.336 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 = 3.748 (BCF = 5599) log Kow used: 7.78 (estimated) Volatilization from Water: Henry LC: 4.34E+005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.522 hours Half-Life from Model Lake : 141.7 hours (5.903 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 100.00 percent Total biodegradation: 0.18 percent Total sludge adsorption: 59.87 percent Total to Air: 39.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05 1e+005 1000 Water 1.25 4.32e+003 1000 Soil 0.0111 8.64e+003 1000 Sediment 97.7 3.89e+004 0 Persistence Time: 6.38e+003 hr
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