2-Methyl-2-phenyloxirane C9H10O structure – Flashcards
Flashcard maker : Owen Clarke
| Molecular Formula | C9H10O |
| Average mass | 134.175 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 195.6±9.0 °C at 760 mmHg |
| Flash Point | 66.3±14.9 °C |
| Molar Refractivity | 39.9±0.3 cm3 |
| Polarizability | 15.8±0.5 10-24cm3 |
| Surface Tension | 41.4±3.0 dyne/cm |
| Molar Volume | 126.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 195.6±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.6±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.4±3.0 kJ/mol |
| Flash Point: | 66.3±14.9 °C |
| Index of Refraction: | 1.541 |
| Molar Refractivity: | 39.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.74 |
| ACD/LogD (pH 5.5): | 1.79 |
| ACD/BCF (pH 5.5): | 13.45 |
| ACD/KOC (pH 5.5): | 223.66 |
| ACD/LogD (pH 7.4): | 1.79 |
| ACD/BCF (pH 7.4): | 13.45 |
| ACD/KOC (pH 7.4): | 223.66 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 15.8±0.5 10-24cm3 |
| Surface Tension: | 41.4±3.0 dyne/cm |
| Molar Volume: | 126.9±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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.98 (Adapted Stein & Brown method) Melting Pt (deg C): 4.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.623 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1595 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.896E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -3.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2805 Biowin2 (Non-Linear Model) : 0.0953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7039 (weeks-months) Biowin4 (Primary Survey Model) : 3.4959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4433 Biowin6 (MITI Non-Linear Model): 0.4503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2140 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): 75.6 Pa (0.567 mm Hg) Log Koa (Koawin est ): 5.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E-008 Octanol/air (Koa) model: 5.11E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.43E-006 Mackay model : 3.17E-006 Octanol/air (Koa) model: 4.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1706 E-12 cm3/molecule-sec Half-Life = 2.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.3E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.79 Log Koc: 1.918 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 9.669E+003 L/mol-sec Ka Half-Life at pH 7: 11.947 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.873 (BCF = 7.458) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.29E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 53.76 hours (2.24 days) Half-Life from Model Lake : 683.6 hours (28.48 days) Removal In Wastewater Treatment: Total removal: 2.98 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 percent Total to Air: 0.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.1 49.7 1000 Water 29.8 900 1000 Soil 68 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 773 hr
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