Isobutyl methyl ether C5H12O structure – Flashcards
Flashcard maker : Thomas Owen
| Molecular Formula | C5H12O |
| Average mass | 88.148 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 56.5±8.0 °C at 760 mmHg |
| Flash Point | -21.7±10.2 °C |
| Molar Refractivity | 26.9±0.3 cm3 |
| Polarizability | 10.7±0.5 10-24cm3 |
| Surface Tension | 19.7±3.0 dyne/cm |
| Molar Volume | 117.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 56.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 239.2±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 28.7±3.0 kJ/mol |
| Flash Point: | -21.7±10.2 °C |
| Index of Refraction: | 1.374 |
| Molar Refractivity: | 26.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.33 |
| ACD/LogD (pH 5.5): | 1.46 |
| ACD/BCF (pH 5.5): | 7.53 |
| ACD/KOC (pH 5.5): | 147.66 |
| ACD/LogD (pH 7.4): | 1.46 |
| ACD/BCF (pH 7.4): | 7.53 |
| ACD/KOC (pH 7.4): | 147.66 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 10.7±0.5 10-24cm3 |
| Surface Tension: | 19.7±3.0 dyne/cm |
| Molar Volume: | 117.8±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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 57.25 (Adapted Stein & Brown method) Melting Pt (deg C): -100.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 221 (Mean VP of Antoine & Grain methods) BP (exp database): 58.6 deg C VP (exp database): 2.11E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7028 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.11e+004 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27522 mg/L Wat Sol (Exper. database match) = 11100.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-003 atm-m3/mole Group Method: 1.62E-003 atm-m3/mole Exper Database: 2.21E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.647E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -1.044 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3582 Biowin2 (Non-Linear Model) : 0.1581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9957 (weeks ) Biowin4 (Primary Survey Model) : 3.7108 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4513 Biowin6 (MITI Non-Linear Model): 0.5651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2003 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): 2.81E+004 Pa (211 mm Hg) Log Koa (Koawin est ): 2.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-010 Octanol/air (Koa) model: 8.02E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.85E-009 Mackay model : 8.53E-009 Octanol/air (Koa) model: 6.41E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9620 E-12 cm3/molecule-sec Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.19E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.794 Log Koc: 0.832 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 = 0.429 (BCF = 2.688) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 0.00221 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.207 hours Half-Life from Model Lake : 91.89 hours (3.829 days) Removal In Wastewater Treatment: Total removal: 47.86 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.14 percent Total to Air: 46.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 15.2 17.2 1000 Water 64.6 360 1000 Soil 20 720 1000 Sediment 0.151 3.24e+003 0 Persistence Time: 102 hr
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