2-Vinylpyridine C7H7N structure – Flashcards
Flashcard maker : Kenneth Miller
Contents
| Molecular Formula | C7H7N |
| Average mass | 105.137 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 160.3±9.0 °C at 760 mmHg |
| Flash Point | 46.7±0.0 °C |
| Molar Refractivity | 35.3±0.3 cm3 |
| Polarizability | 14.0±0.5 10-24cm3 |
| Surface Tension | 36.2±3.0 dyne/cm |
| Molar Volume | 108.6±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: | 160.3±9.0 °C at 760 mmHg |
| Vapour Pressure: | 3.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.1±3.0 kJ/mol |
| Flash Point: | 46.7±0.0 °C |
| Index of Refraction: | 1.563 |
| Molar Refractivity: | 35.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.34 |
| ACD/LogD (pH 5.5): | 1.57 |
| ACD/BCF (pH 5.5): | 8.72 |
| ACD/KOC (pH 5.5): | 155.70 |
| ACD/LogD (pH 7.4): | 1.64 |
| ACD/BCF (pH 7.4): | 10.42 |
| ACD/KOC (pH 7.4): | 186.18 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 14.0±0.5 10-24cm3 |
| Surface Tension: | 36.2±3.0 dyne/cm |
| Molar Volume: | 108.6±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) = 1.71 Log Kow (Exper. database match) = 1.54 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 156.95 (Adapted Stein & Brown method) Melting Pt (deg C): -15.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57 (Mean VP of Antoine & Grain methods) BP (exp database): 159.5 deg C VP (exp database): 2.78E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5460 log Kow used: 1.54 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.75e+004 mg/L (20 deg C) Exper. Ref: GOE,GL (1982) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29487 mg/L Wat Sol (Exper. database match) = 27500.00 Exper. Ref: GOE,GL (1982) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.512E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (exp database) Log Kaw used: -3.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5429 Biowin2 (Non-Linear Model) : 0.4694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7527 (weeks ) Biowin4 (Primary Survey Model) : 3.6773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4173 Biowin6 (MITI Non-Linear Model): 0.4005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8749 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): 371 Pa (2.78 mm Hg) Log Koa (Koawin est ): 5.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E-009 Octanol/air (Koa) model: 5.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.92E-007 Mackay model : 6.47E-007 Octanol/air (Koa) model: 4.6E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6479 E-12 cm3/molecule-sec Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.817 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 4.7E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 103.3 Log Koc: 2.014 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 = 0.486 (BCF = 3.061) log Kow used: 1.54 (expkow database) Volatilization from Water: Henry LC: 3.62E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 166.9 hours (6.954 days) Half-Life from Model Lake : 1907 hours (79.44 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.478 3.65 1000 Water 38.1 360 1000 Soil 61.3 720 1000 Sediment 0.0925 3.24e+003 0 Persistence Time: 376 hr
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