2,2,3-Trimethyloxirane C5H10O structure – Flashcards
Flashcard maker : Carmen Dawson
| Molecular Formula | C5H10O |
| Average mass | 86.132 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 60.5±8.0 °C at 760 mmHg |
| Flash Point | -14.7±15.3 °C |
| Molar Refractivity | 24.9±0.3 cm3 |
| Polarizability | 9.9±0.5 10-24cm3 |
| Surface Tension | 23.9±3.0 dyne/cm |
| Molar Volume | 102.7±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: | 60.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 205.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.0±3.0 kJ/mol |
| Flash Point: | -14.7±15.3 °C |
| Index of Refraction: | 1.399 |
| Molar Refractivity: | 24.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.72 |
| ACD/LogD (pH 5.5): | 0.95 |
| ACD/BCF (pH 5.5): | 3.11 |
| ACD/KOC (pH 5.5): | 78.42 |
| ACD/LogD (pH 7.4): | 0.95 |
| ACD/BCF (pH 7.4): | 3.11 |
| ACD/KOC (pH 7.4): | 78.42 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 9.9±0.5 10-24cm3 |
| Surface Tension: | 23.9±3.0 dyne/cm |
| Molar Volume: | 102.7±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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 62.01 (Adapted Stein & Brown method) Melting Pt (deg C): -70.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 194 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.102e+004 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-004 atm-m3/mole Group Method: 2.62E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.995E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -1.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1752 Biowin2 (Non-Linear Model) : 0.0333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7880 (weeks ) Biowin4 (Primary Survey Model) : 3.5603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5387 Biowin6 (MITI Non-Linear Model): 0.5646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0453 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): 2.55E+004 Pa (191 mm Hg) Log Koa (Koawin est ): 3.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-010 Octanol/air (Koa) model: 3.72E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-009 Mackay model : 9.42E-009 Octanol/air (Koa) model: 2.97E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9477 E-12 cm3/molecule-sec Half-Life = 5.492 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.901 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.84E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.708 Log Koc: 0.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.546E+000 L/mol-sec Ka Half-Life at pH 7: 51.883 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.257 (BCF = 1.809) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 0.000281 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.881 hours Half-Life from Model Lake : 109.2 hours (4.552 days) Removal In Wastewater Treatment: Total removal: 13.33 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.64 percent Total to Air: 11.60 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 19.7 132 1000 Water 41.8 360 1000 Soil 38.3 720 1000 Sediment 0.0891 3.24e+003 0 Persistence Time: 217 hr
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