2-ETHYL-3,3-DIMETHYLOXIRANE C6H12O structure – Flashcards
Flashcard maker : Sara Graham
| Molecular Formula | C6H12O |
| Average mass | 100.159 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 92.6±8.0 °C at 760 mmHg |
| Flash Point | 4.3±15.3 °C |
| Molar Refractivity | 29.5±0.3 cm3 |
| Polarizability | 11.7±0.5 10-24cm3 |
| Surface Tension | 26.1±3.0 dyne/cm |
| Molar Volume | 120.3±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 92.6±8.0 °C at 760 mmHg |
| Vapour Pressure: | 58.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.9±3.0 kJ/mol |
| Flash Point: | 4.3±15.3 °C |
| Index of Refraction: | 1.405 |
| Molar Refractivity: | 29.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.25 |
| ACD/LogD (pH 5.5): | 1.49 |
| ACD/BCF (pH 5.5): | 7.98 |
| ACD/KOC (pH 5.5): | 153.91 |
| ACD/LogD (pH 7.4): | 1.49 |
| ACD/BCF (pH 7.4): | 7.98 |
| ACD/KOC (pH 7.4): | 153.91 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 11.7±0.5 10-24cm3 |
| Surface Tension: | 26.1±3.0 dyne/cm |
| Molar Volume: | 120.3±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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 86.97 (Adapted Stein & Brown method) Melting Pt (deg C): -57.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 73.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3858 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8275.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-004 atm-m3/mole Group Method: 3.70E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.501E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -1.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1686 Biowin2 (Non-Linear Model) : 0.0275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7570 (weeks ) Biowin4 (Primary Survey Model) : 3.5400 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5463 Biowin6 (MITI Non-Linear Model): 0.5706 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0713 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.4E+003 Pa (70.5 mm Hg) Log Koa (Koawin est ): 3.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.19E-010 Octanol/air (Koa) model: 8.65E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-008 Mackay model : 2.55E-008 Octanol/air (Koa) model: 6.92E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2870 E-12 cm3/molecule-sec Half-Life = 3.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.048 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.85E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.03 Log Koc: 1.043 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.447E+000 L/mol-sec Ka Half-Life at pH 7: 55.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.635 (BCF = 4.32) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 0.000373 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.592 hours Half-Life from Model Lake : 112.2 hours (4.675 days) Removal In Wastewater Treatment: Total removal: 16.27 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.73 percent Total to Air: 14.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 15.4 78.1 1000 Water 37.3 360 1000 Soil 47.2 720 1000 Sediment 0.103 3.24e+003 0 Persistence Time: 225 hr
Click to predict properties on the Chemicalize site
