1-Methylpiperidine C6H13N structure – Flashcards
Flashcard maker : Alice Rees
Contents
| Molecular Formula | C6H13N |
| Average mass | 99.174 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 97.6±3.0 °C at 760 mmHg |
| Flash Point | 3.3±0.0 °C |
| Molar Refractivity | 31.3±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 26.7±3.0 dyne/cm |
| Molar Volume | 117.5±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: | 97.6±3.0 °C at 760 mmHg |
| Vapour Pressure: | 41.5±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.7±3.0 kJ/mol |
| Flash Point: | 3.3±0.0 °C |
| Index of Refraction: | 1.446 |
| Molar Refractivity: | 31.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.32 |
| ACD/LogD (pH 5.5): | -1.73 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.82 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 3 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 26.7±3.0 dyne/cm |
| Molar Volume: | 117.5±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) = 1.40 Log Kow (Exper. database match) = 1.30 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 117.63 (Adapted Stein & Brown method) Melting Pt (deg C): -38.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 27.7 (Mean VP of Antoine & Grain methods) BP (exp database): 107 deg C VP (exp database): 1.94E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.294e+004 log Kow used: 1.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.67e+005 mg/L (48 deg C) Exper. Ref: SEIDELL,A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7159e+005 mg/L Wat Sol (Exper. database match) = 167000.00 Exper. Ref: SEIDELL,A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-005 atm-m3/mole Group Method: 3.01E-005 atm-m3/mole Exper Database: 3.46E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.889E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (exp database) Log Kaw used: -2.849 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4951 Biowin2 (Non-Linear Model) : 0.3492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7252 (weeks-months) Biowin4 (Primary Survey Model) : 3.4166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4313 Biowin6 (MITI Non-Linear Model): 0.5062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9184 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): 2.59E+003 Pa (19.4 mm Hg) Log Koa (Koawin est ): 4.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E-009 Octanol/air (Koa) model: 3.46E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.19E-008 Mackay model : 9.28E-008 Octanol/air (Koa) model: 2.77E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.8720 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.382 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.73E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 113.6 Log Koc: 2.056 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 = 0.301 (BCF = 2) log Kow used: 1.30 (expkow database) Volatilization from Water: Henry LC: 3.46E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 17.87 hours Half-Life from Model Lake : 278.4 hours (11.6 days) Removal In Wastewater Treatment: Total removal: 3.75 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 1.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.394 2.76 1000 Water 45.9 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 489 hr
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