3-Methyl-2-butenal C5H8O structure – Flashcards
Flashcard maker : Judith Simpson
Contents
| Molecular Formula | C5H8O |
| Average mass | 84.116 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 134.0±0.0 °C at 760 mmHg |
| Flash Point | 33.9±0.0 °C |
| Molar Refractivity | 25.3±0.3 cm3 |
| Polarizability | 10.0±0.5 10-24cm3 |
| Surface Tension | 23.2±3.0 dyne/cm |
| Molar Volume | 101.8±3.0 cm3 |
- 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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 134.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 8.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.1±3.0 kJ/mol |
| Flash Point: | 33.9±0.0 °C |
| Index of Refraction: | 1.411 |
| Molar Refractivity: | 25.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.07 |
| ACD/LogD (pH 5.5): | 1.22 |
| ACD/BCF (pH 5.5): | 4.98 |
| ACD/KOC (pH 5.5): | 109.77 |
| ACD/LogD (pH 7.4): | 1.22 |
| ACD/BCF (pH 7.4): | 4.98 |
| ACD/KOC (pH 7.4): | 109.77 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 10.0±0.5 10-24cm3 |
| Surface Tension: | 23.2±3.0 dyne/cm |
| Molar Volume: | 101.8±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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 109.79 (Adapted Stein & Brown method) Melting Pt (deg C): -76.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35 (Mean VP of Antoine & Grain methods) BP (exp database): 134 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.342e+004 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81031 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-005 atm-m3/mole Group Method: 2.81E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.887E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -2.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9921 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0356 (weeks ) Biowin4 (Primary Survey Model) : 3.9230 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8803 Biowin6 (MITI Non-Linear Model): 0.9483 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7260 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): 1.03E+003 Pa (7.71 mm Hg) Log Koa (Koawin est ): 3.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E-009 Octanol/air (Koa) model: 9.64E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.05E-007 Mackay model : 2.33E-007 Octanol/air (Koa) model: 7.71E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6960 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec Half-Life = 0.969 Days (at 7E11 mol/cm3) Half-Life = 23.249 Hrs Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.878 Log Koc: 0.896 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 = 0.184 (BCF = 1.529) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 20.05 hours Half-Life from Model Lake : 295.6 hours (12.32 days) Removal In Wastewater Treatment: Total removal: 3.40 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 1.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.829 4.45 1000 Water 43.4 360 1000 Soil 55.7 720 1000 Sediment 0.09 3.24e+003 0 Persistence Time: 314 hr
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