4-Hydroxy-5-methyl-2-hexanone C7H14O2 structure – Flashcards
Flashcard maker : Patrick Marsh
| Molecular Formula | C7H14O2 |
| Average mass | 130.185 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 199.5±13.0 °C at 760 mmHg |
| Flash Point | 78.0±12.4 °C |
| Molar Refractivity | 36.0±0.3 cm3 |
| Polarizability | 14.3±0.5 10-24cm3 |
| Surface Tension | 30.3±3.0 dyne/cm |
| Molar Volume | 139.5±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 199.5±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.7±6.0 kJ/mol |
| Flash Point: | 78.0±12.4 °C |
| Index of Refraction: | 1.429 |
| Molar Refractivity: | 36.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.44 |
| ACD/LogD (pH 5.5): | 0.63 |
| ACD/BCF (pH 5.5): | 1.79 |
| ACD/KOC (pH 5.5): | 52.81 |
| ACD/LogD (pH 7.4): | 0.63 |
| ACD/BCF (pH 7.4): | 1.79 |
| ACD/KOC (pH 7.4): | 52.81 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 14.3±0.5 10-24cm3 |
| Surface Tension: | 30.3±3.0 dyne/cm |
| Molar Volume: | 139.5±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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.07 (Adapted Stein & Brown method) Melting Pt (deg C): -13.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.142 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.357e+005 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9095e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-009 atm-m3/mole Group Method: 3.62E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.032E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -6.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8511 Biowin2 (Non-Linear Model) : 0.8611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0490 (weeks ) Biowin4 (Primary Survey Model) : 3.7671 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5530 Biowin6 (MITI Non-Linear Model): 0.7095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0325 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): 16.9 Pa (0.127 mm Hg) Log Koa (Koawin est ): 6.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-007 Octanol/air (Koa) model: 1.41E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-006 Mackay model : 1.42E-005 Octanol/air (Koa) model: 0.000112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3960 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.007 Log Koc: 0.003 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 = 0.500 (BCF = 3.162) log Kow used: 0.12 (estimated) Volatilization from Water: Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.845E+005 hours (7689 days) Half-Life from Model Lake : 2.013E+006 hours (8.389E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0775 7.05 1000 Water 39 360 1000 Soil 60.8 720 1000 Sediment 0.0723 3.24e+003 0 Persistence Time: 552 hr
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