2-Phenylpyridine C11H9N structure – Flashcards
Flashcard maker : Maisie Clarke
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Optical Rotation:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Appearance:
- Stability:
- Safety:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C11H9N |
| Average mass | 155.196 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 270.8±9.0 °C at 760 mmHg |
| Flash Point | 113.3±11.4 °C |
| Molar Refractivity | 48.9±0.3 cm3 |
| Polarizability | 19.4±0.5 10-24cm3 |
| Surface Tension | 41.2±3.0 dyne/cm |
| Molar Volume | 147.9±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: | 270.8±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.9±3.0 kJ/mol |
| Flash Point: | 113.3±11.4 °C |
| Index of Refraction: | 1.576 |
| Molar Refractivity: | 48.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.63 |
| ACD/LogD (pH 5.5): | 2.42 |
| ACD/BCF (pH 5.5): | 39.94 |
| ACD/KOC (pH 5.5): | 476.16 |
| ACD/LogD (pH 7.4): | 2.46 |
| ACD/BCF (pH 7.4): | 43.33 |
| ACD/KOC (pH 7.4): | 516.55 |
| Polar Surface Area: | 13 Å2 |
| Polarizability: | 19.4±0.5 10-24cm3 |
| Surface Tension: | 41.2±3.0 dyne/cm |
| Molar Volume: | 147.9±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) = 2.57 Log Kow (Exper. database match) = 2.63 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.06 (Adapted Stein & Brown method) Melting Pt (deg C): 57.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00449 (Modified Grain method) BP (exp database): 271 deg C Subcooled liquid VP: 0.00897 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 408.3 log Kow used: 2.63 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1832.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-007 atm-m3/mole Group Method: 4.77E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.246E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (exp database) Log Kaw used: -4.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6472 Biowin2 (Non-Linear Model) : 0.7243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6640 (weeks-months) Biowin4 (Primary Survey Model) : 3.6100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2909 Biowin6 (MITI Non-Linear Model): 0.2086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8365 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): 1.2 Pa (0.00897 mm Hg) Log Koa (Koawin est ): 7.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E-006 Octanol/air (Koa) model: 4.73E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.06E-005 Mackay model : 0.000201 Octanol/air (Koa) model: 0.000378 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0301 E-12 cm3/molecule-sec Half-Life = 2.654 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1247 Log Koc: 3.096 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 = 1.325 (BCF = 21.14) log Kow used: 2.63 (expkow database) Volatilization from Water: Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1530 hours (63.77 days) Half-Life from Model Lake : 1.68E+004 hours (700 days) Removal In Wastewater Treatment: Total removal: 3.55 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.14 63.7 1000 Water 19.9 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.208 8.1e+003 0 Persistence Time: 1.12e+003 hr
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