2-Methyl-6-heptanone C8H16O structure – Flashcards
Flashcard maker : Thomas Owen
Contents
| Molecular Formula | C8H16O |
| Average mass | 128.212 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 167.0±0.0 °C at 760 mmHg |
| Flash Point | 44.6±7.5 °C |
| Molar Refractivity | 39.1±0.3 cm3 |
| Polarizability | 15.5±0.5 10-24cm3 |
| Surface Tension | 24.8±3.0 dyne/cm |
| Molar Volume | 158.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 167.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.3±3.0 kJ/mol |
| Flash Point: | 44.6±7.5 °C |
| Index of Refraction: | 1.409 |
| Molar Refractivity: | 39.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.32 |
| ACD/LogD (pH 5.5): | 2.21 |
| ACD/BCF (pH 5.5): | 27.98 |
| ACD/KOC (pH 5.5): | 377.75 |
| ACD/LogD (pH 7.4): | 2.21 |
| ACD/BCF (pH 7.4): | 27.98 |
| ACD/KOC (pH 7.4): | 377.75 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 15.5±0.5 10-24cm3 |
| Surface Tension: | 24.8±3.0 dyne/cm |
| Molar Volume: | 158.1±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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 150.47 (Adapted Stein & Brown method) Melting Pt (deg C): -42.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4 (Mean VP of Antoine & Grain methods) BP (exp database): 167 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1371 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2043.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-004 atm-m3/mole Group Method: 2.68E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.953E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -2.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6933 Biowin2 (Non-Linear Model) : 0.6759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8933 (weeks ) Biowin4 (Primary Survey Model) : 3.6405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5472 Biowin6 (MITI Non-Linear Model): 0.7119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1176 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): 292 Pa (2.19 mm Hg) Log Koa (Koawin est ): 4.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E-008 Octanol/air (Koa) model: 4.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.71E-007 Mackay model : 8.22E-007 Octanol/air (Koa) model: 3.33E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.5778 E-12 cm3/molecule-sec Half-Life = 1.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.401 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.12 Log Koc: 1.570 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 = 0.953 (BCF = 8.978) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.629 hours Half-Life from Model Lake : 134.5 hours (5.606 days) Removal In Wastewater Treatment: Total removal: 13.31 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.12 percent Total to Air: 11.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.48 26.8 1000 Water 29.8 360 1000 Soil 64.6 720 1000 Sediment 0.125 3.24e+003 0 Persistence Time: 289 hr
