3-Acetylpyridine C7H7NO structure – Flashcards
Flashcard maker : Sara Graham
Contents
| Molecular Formula | C7H7NO |
| Average mass | 121.137 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 220.8±13.0 °C at 760 mmHg |
| Flash Point | 150.0±0.0 °C |
| Molar Refractivity | 34.4±0.3 cm3 |
| Polarizability | 13.6±0.5 10-24cm3 |
| Surface Tension | 39.7±3.0 dyne/cm |
| Molar Volume | 114.2±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 220.8±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.7±3.0 kJ/mol |
| Flash Point: | 150.0±0.0 °C |
| Index of Refraction: | 1.514 |
| Molar Refractivity: | 34.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.47 |
| ACD/LogD (pH 5.5): | 0.59 |
| ACD/BCF (pH 5.5): | 1.65 |
| ACD/KOC (pH 5.5): | 49.67 |
| ACD/LogD (pH 7.4): | 0.59 |
| ACD/BCF (pH 7.4): | 1.66 |
| ACD/KOC (pH 7.4): | 50.08 |
| Polar Surface Area: | 30 Å2 |
| Polarizability: | 13.6±0.5 10-24cm3 |
| Surface Tension: | 39.7±3.0 dyne/cm |
| Molar Volume: | 114.2±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) = 0.49 Log Kow (Exper. database match) = 0.43 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.26 (Adapted Stein & Brown method) Melting Pt (deg C): 23.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods) MP (exp database): 13.5 deg C BP (exp database): 220 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.267e+004 log Kow used: 0.43 (expkow database) 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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-008 atm-m3/mole Group Method: 1.23E-008 atm-m3/mole Exper Database: 2.13E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.894E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (exp database) Log Kaw used: -6.060 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5421 Biowin2 (Non-Linear Model) : 0.3095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6948 (weeks-months) Biowin4 (Primary Survey Model) : 3.6320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4693 Biowin6 (MITI Non-Linear Model): 0.4755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6240 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): 16.3 Pa (0.122 mm Hg) Log Koa (Koawin est ): 6.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-007 Octanol/air (Koa) model: 7.59E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.66E-006 Mackay model : 1.48E-005 Octanol/air (Koa) model: 6.07E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4393 E-12 cm3/molecule-sec Half-Life = 24.349 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.2 Log Koc: 1.665 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: 0.43 (expkow database) Volatilization from Water: Henry LC: 2.13E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.025E+004 hours (1261 days) Half-Life from Model Lake : 3.301E+005 hours (1.376E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.287 584 1000 Water 45.1 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 961 hr
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