2-Propylpyridine C8H11N structure – Flashcards
Flashcard maker : Richard Lattimore
Contents
| Molecular Formula | C8H11N |
| Average mass | 121.180 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 167.0±0.0 °C at 760 mmHg |
| Flash Point | 56.1±0.0 °C |
| Molar Refractivity | 38.5±0.3 cm3 |
| Polarizability | 15.3±0.5 10-24cm3 |
| Surface Tension | 33.6±3.0 dyne/cm |
| Molar Volume | 132.0±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 167.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.7±3.0 kJ/mol |
| Flash Point: | 56.1±0.0 °C |
| Index of Refraction: | 1.496 |
| Molar Refractivity: | 38.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.25 |
| ACD/LogD (pH 5.5): | 1.59 |
| ACD/BCF (pH 5.5): | 6.87 |
| ACD/KOC (pH 5.5): | 94.65 |
| ACD/LogD (pH 7.4): | 2.15 |
| ACD/BCF (pH 7.4): | 25.17 |
| ACD/KOC (pH 7.4): | 346.80 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 15.3±0.5 10-24cm3 |
| Surface Tension: | 33.6±3.0 dyne/cm |
| Molar Volume: | 132.0±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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.83 (Adapted Stein & Brown method) Melting Pt (deg C): -1.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8 (Mean VP of Antoine & Grain methods) MP (exp database): 2 deg C BP (exp database): 167 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.014e+004 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9538.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-005 atm-m3/mole Group Method: 1.81E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.425E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -3.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5900 Biowin2 (Non-Linear Model) : 0.5565 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6424 (weeks-months) Biowin4 (Primary Survey Model) : 3.5856 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3451 Biowin6 (MITI Non-Linear Model): 0.3480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9201 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): 219 Pa (1.64 mm Hg) Log Koa (Koawin est ): 5.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E-008 Octanol/air (Koa) model: 9.38E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.96E-007 Mackay model : 1.1E-006 Octanol/air (Koa) model: 7.5E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3843 E-12 cm3/molecule-sec Half-Life = 3.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 190.5 Log Koc: 2.280 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 = 1.097 (BCF = 12.51) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.81E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 36.73 hours (1.53 days) Half-Life from Model Lake : 493 hours (20.54 days) Removal In Wastewater Treatment: Total removal: 3.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 percent Total to Air: 0.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.38 75.8 1000 Water 24.6 900 1000 Soil 72.9 1.8e+003 1000 Sediment 0.15 8.1e+003 0 Persistence Time: 854 hr
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