N-Benzyl-4-piperidine C12H15NO structure – Flashcards
Flashcard maker : Kate Moore
Contents
| Molecular Formula | C12H15NO |
| Average mass | 189.254 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 278.5±0.0 °C at 760 mmHg |
| Flash Point | 130.8±11.9 °C |
| Molar Refractivity | 55.9±0.3 cm3 |
| Polarizability | 22.2±0.5 10-24cm3 |
| Surface Tension | 44.9±3.0 dyne/cm |
| Molar Volume | 172.3±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: | 278.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.7±3.0 kJ/mol |
| Flash Point: | 130.8±11.9 °C |
| Index of Refraction: | 1.562 |
| Molar Refractivity: | 55.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.19 |
| ACD/LogD (pH 5.5): | -0.05 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 4.33 |
| ACD/LogD (pH 7.4): | 1.35 |
| ACD/BCF (pH 7.4): | 5.74 |
| ACD/KOC (pH 7.4): | 109.11 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 22.2±0.5 10-24cm3 |
| Surface Tension: | 44.9±3.0 dyne/cm |
| Molar Volume: | 172.3±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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.01 (Adapted Stein & Brown method) Melting Pt (deg C): 87.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00034 (Modified Grain method) Subcooled liquid VP: 0.00134 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): 6.31e+004 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.342E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -7.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5871 Biowin2 (Non-Linear Model) : 0.3646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5257 (weeks-months) Biowin4 (Primary Survey Model) : 3.2694 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2463 Biowin6 (MITI Non-Linear Model): 0.1792 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3770 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): 0.179 Pa (0.00134 mm Hg) Log Koa (Koawin est ): 8.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-005 Octanol/air (Koa) model: 5.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000606 Mackay model : 0.00134 Octanol/air (Koa) model: 0.00473 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.0069 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 438.4 Log Koc: 2.642 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 = 0.114 (BCF = 1.301) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.944E+005 hours (2.893E+004 days) Half-Life from Model Lake : 7.575E+006 hours (3.156E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0133 1.72 1000 Water 40.7 900 1000 Soil 59.2 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 996 hr
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