N-Methyl-1-octanamine C9H21N structure – Flashcards
Flashcard maker : Chad Lipe
Contents
| Molecular Formula | C9H21N |
| Average mass | 143.270 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 181.1±3.0 °C at 760 mmHg |
| Flash Point | 50.7±8.8 °C |
| Molar Refractivity | 47.3±0.3 cm3 |
| Polarizability | 18.8±0.5 10-24cm3 |
| Surface Tension | 25.6±3.0 dyne/cm |
| Molar Volume | 185.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 181.1±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.7±3.0 kJ/mol |
| Flash Point: | 50.7±8.8 °C |
| Index of Refraction: | 1.423 |
| Molar Refractivity: | 47.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.29 |
| ACD/LogD (pH 5.5): | 0.19 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.18 |
| ACD/LogD (pH 7.4): | 0.33 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.60 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 18.8±0.5 10-24cm3 |
| Surface Tension: | 25.6±3.0 dyne/cm |
| Molar Volume: | 185.9±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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 182.92 (Adapted Stein & Brown method) Melting Pt (deg C): -18.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.838 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1345 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1378.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-004 atm-m3/mole Group Method: 1.73E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.175E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -2.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9416 Biowin2 (Non-Linear Model) : 0.9807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2053 (weeks ) Biowin4 (Primary Survey Model) : 3.9534 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6659 Biowin6 (MITI Non-Linear Model): 0.7596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7184 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): 102 Pa (0.762 mm Hg) Log Koa (Koawin est ): 5.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E-008 Octanol/air (Koa) model: 9.25E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.07E-006 Mackay model : 2.36E-006 Octanol/air (Koa) model: 7.4E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.3302 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.540 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.71E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 972.9 Log Koc: 2.988 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 = 1.814 (BCF = 65.18) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 0.000173 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.272 hours Half-Life from Model Lake : 157.9 hours (6.578 days) Removal In Wastewater Treatment: Total removal: 15.65 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.27 percent Total to Air: 7.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.443 3.08 1000 Water 20.4 360 1000 Soil 78.6 720 1000 Sediment 0.573 3.24e+003 0 Persistence Time: 417 hr
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