N-Methyl-4-piperidone C6H11NO structure – Flashcards
Flashcard maker : Kenneth McQuaid
Contents
| Molecular Formula | C6H11NO |
| Average mass | 113.158 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 181.5±15.0 °C at 760 mmHg |
| Flash Point | 60.0±0.0 °C |
| Molar Refractivity | 31.5±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 32.5±3.0 dyne/cm |
| Molar Volume | 114.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 181.5±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.8±3.0 kJ/mol |
| Flash Point: | 60.0±0.0 °C |
| Index of Refraction: | 1.464 |
| Molar Refractivity: | 31.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.35 |
| ACD/LogD (pH 5.5): | -2.61 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.90 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 3.65 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 32.5±3.0 dyne/cm |
| Molar Volume: | 114.0±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) = -0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.91 (Adapted Stein & Brown method) Melting Pt (deg C): 13.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.97 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-008 atm-m3/mole Group Method: 1.99E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.444E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.65 (KowWin est) Log Kaw used: -6.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4952 Biowin2 (Non-Linear Model) : 0.2186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6718 (weeks-months) Biowin4 (Primary Survey Model) : 3.3743 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4877 Biowin6 (MITI Non-Linear Model): 0.5543 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1903 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): 117 Pa (0.881 mm Hg) Log Koa (Koawin est ): 5.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E-008 Octanol/air (Koa) model: 9.33E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.22E-007 Mackay model : 2.04E-006 Octanol/air (Koa) model: 7.47E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.7404 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.48E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.4 Log Koc: 1.017 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: -0.65 (estimated) Volatilization from Water: Henry LC: 1.99E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.13E+005 hours (1.304E+004 days) Half-Life from Model Lake : 3.414E+006 hours (1.423E+005 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 0.0236 1.88 1000 Water 47.5 900 1000 Soil 52.4 1.8e+003 1000 Sediment 0.0913 8.1e+003 0 Persistence Time: 884 hr
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