2,2,6,6-Tetramethylpiperidine C9H19N structure – Flashcards
Flashcard maker : Alice Rees
Contents
| Molecular Formula | C9H19N |
| Average mass | 141.254 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 157.6±8.0 °C at 760 mmHg |
| Flash Point | 24.4±0.0 °C |
| Molar Refractivity | 45.0±0.3 cm3 |
| Polarizability | 17.9±0.5 10-24cm3 |
| Surface Tension | 24.5±3.0 dyne/cm |
| Molar Volume | 179.3±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 157.6±8.0 °C at 760 mmHg |
| Vapour Pressure: | 2.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.4±3.0 kJ/mol |
| Flash Point: | 24.4±0.0 °C |
| Index of Refraction: | 1.417 |
| Molar Refractivity: | 45.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.00 |
| ACD/LogD (pH 5.5): | -0.53 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.45 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 17.9±0.5 10-24cm3 |
| Surface Tension: | 24.5±3.0 dyne/cm |
| Molar Volume: | 179.3±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) = 2.48 Log Kow (Exper. database match) = 2.15 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.66 (Adapted Stein & Brown method) Melting Pt (deg C): 11.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6 (Modified Grain method) MP (exp database): 28 deg C BP (exp database): 156 deg C Subcooled liquid VP: 2.76 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): 1.229e+004 log Kow used: 2.15 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.932E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (exp database) Log Kaw used: -2.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4663 Biowin2 (Non-Linear Model) : 0.2086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4872 (weeks-months) Biowin4 (Primary Survey Model) : 3.3803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5212 Biowin6 (MITI Non-Linear Model): 0.4374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3334 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): 368 Pa (2.76 mm Hg) Log Koa (Koawin est ): 4.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15E-009 Octanol/air (Koa) model: 1.59E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.94E-007 Mackay model : 6.52E-007 Octanol/air (Koa) model: 1.27E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.9083 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.890 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.73E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 527.5 Log Koc: 2.722 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 = 0.956 (BCF = 9.026) log Kow used: 2.15 (expkow database) Volatilization from Water: Henry LC: 5.33E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.27 hours Half-Life from Model Lake : 255.3 hours (10.64 days) Removal In Wastewater Treatment: Total removal: 5.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.26 percent Total to Air: 2.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.379 3.78 1000 Water 27.3 900 1000 Soil 72.1 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 669 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
