1,3-Di-4-piperidylpropane C13H26N2 structure – Flashcards
Flashcard maker : Jill Lopez
Contents
| Molecular Formula | C13H26N2 |
| Average mass | 210.359 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 278.5±8.0 °C at 760 mmHg |
| Flash Point | 132.1±10.2 °C |
| Molar Refractivity | 64.8±0.3 cm3 |
| Polarizability | 25.7±0.5 10-24cm3 |
| Surface Tension | 32.7±3.0 dyne/cm |
| Molar Volume | 235.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 278.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.7±3.0 kJ/mol |
| Flash Point: | 132.1±10.2 °C |
| Index of Refraction: | 1.463 |
| Molar Refractivity: | 64.8±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.62 |
| ACD/LogD (pH 5.5): | -1.36 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.36 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 25.7±0.5 10-24cm3 |
| Surface Tension: | 32.7±3.0 dyne/cm |
| Molar Volume: | 235.1±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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.65 (Adapted Stein & Brown method) Melting Pt (deg C): 103.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000166 (Modified Grain method) MP (exp database): 67.1 deg C BP (exp database): 329 deg C Subcooled liquid VP: 0.000413 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): 530.6 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-008 atm-m3/mole Group Method: 3.46E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.660E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -6.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9551 Biowin2 (Non-Linear Model) : 0.9039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7832 (weeks ) Biowin4 (Primary Survey Model) : 3.6308 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4838 Biowin6 (MITI Non-Linear Model): 0.2324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3874 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): 0.0551 Pa (0.000413 mm Hg) Log Koa (Koawin est ): 9.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E-005 Octanol/air (Koa) model: 0.00111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00196 Mackay model : 0.00434 Octanol/air (Koa) model: 0.0815 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.8476 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.691 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00315 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.224E+004 Log Koc: 4.088 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 = 1.888 (BCF = 77.33) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 3.46E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.454E+006 hours (1.023E+005 days) Half-Life from Model Lake : 2.677E+007 hours (1.116E+006 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.00579 1.38 1000 Water 16.6 360 1000 Soil 82.8 720 1000 Sediment 0.557 3.24e+003 0 Persistence Time: 761 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
