Piperidine C5H11N structure – Flashcards
Flashcard maker : Trina Garrison
Contents
| Molecular Formula | C5H11N |
| Average mass | 85.147 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 106.4±0.0 °C at 760 mmHg |
| Flash Point | 4.4±0.0 °C |
| Molar Refractivity | 26.4±0.3 cm3 |
| Polarizability | 10.5±0.5 10-24cm3 |
| Surface Tension | 26.7±3.0 dyne/cm |
| Molar Volume | 102.5±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: | 106.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 28.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.5±3.0 kJ/mol |
| Flash Point: | 4.4±0.0 °C |
| Index of Refraction: | 1.429 |
| Molar Refractivity: | 26.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.93 |
| ACD/LogD (pH 5.5): | -2.09 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.77 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 10.5±0.5 10-24cm3 |
| Surface Tension: | 26.7±3.0 dyne/cm |
| Molar Volume: | 102.5±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) = 1.19 Log Kow (Exper. database match) = 0.84 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 127.91 (Adapted Stein & Brown method) Melting Pt (deg C): -24.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 28.7 (Mean VP of Antoine & Grain methods) MP (exp database): -11.03 deg C BP (exp database): 106.2 deg C VP (exp database): 3.21E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.494e+005 log Kow used: 0.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5807e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-005 atm-m3/mole Group Method: 4.25E-006 atm-m3/mole Exper Database: 4.45E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.289E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (exp database) Log Kaw used: -3.740 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.580 Log Koa (experimental database): 4.040 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8608 Biowin2 (Non-Linear Model) : 0.9483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0354 (weeks ) Biowin4 (Primary Survey Model) : 3.7682 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5907 Biowin6 (MITI Non-Linear Model): 0.7242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4133 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.28E+003 Pa (32.1 mm Hg) Log Koa (Exp database): 4.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E-010 Octanol/air (Koa) model: 2.69E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.53E-008 Mackay model : 5.61E-008 Octanol/air (Koa) model: 2.15E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.6072 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.449 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.07E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.39 Log Koc: 1.970 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 = 0.500 (BCF = 3.162) log Kow used: 0.84 (expkow database) Volatilization from Water: Henry LC: 4.45E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 122.3 hours (5.098 days) Half-Life from Model Lake : 1412 hours (58.84 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.44 2.9 1000 Water 45.5 360 1000 Soil 54 720 1000 Sediment 0.0887 3.24e+003 0 Persistence Time: 339 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
