N-Methyl-2-butanamine C5H13N structure – Flashcards
Flashcard maker : Brad Bledsoe
| Molecular Formula | C5H13N |
| Average mass | 87.163 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 78.5±0.0 °C at 760 mmHg |
| Flash Point | -18.6±9.3 °C |
| Molar Refractivity | 28.8±0.3 cm3 |
| Polarizability | 11.4±0.5 10-24cm3 |
| Surface Tension | 20.7±3.0 dyne/cm |
| Molar Volume | 120.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 78.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 92.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.9±3.0 kJ/mol |
| Flash Point: | -18.6±9.3 °C |
| Index of Refraction: | 1.394 |
| Molar Refractivity: | 28.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.98 |
| ACD/LogD (pH 5.5): | -2.06 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.93 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 11.4±0.5 10-24cm3 |
| Surface Tension: | 20.7±3.0 dyne/cm |
| Molar Volume: | 120.3±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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 78.19 (Adapted Stein & Brown method) Melting Pt (deg C): -78.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 94 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.153e+005 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9766e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.351E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -2.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8599 Biowin2 (Non-Linear Model) : 0.9469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0310 (weeks ) Biowin4 (Primary Survey Model) : 3.7653 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4861 Biowin6 (MITI Non-Linear Model): 0.5282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6348 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): 1.21E+004 Pa (91.1 mm Hg) Log Koa (Koawin est ): 4.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E-010 Octanol/air (Koa) model: 2.62E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.92E-009 Mackay model : 1.98E-008 Octanol/air (Koa) model: 2.1E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.9398 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.460 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.43E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.83 Log Koc: 1.868 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 = 0.245 (BCF = 1.758) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 3.89E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 15.01 hours Half-Life from Model Lake : 242 hours (10.08 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 2.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.603 2.92 1000 Water 42.9 360 1000 Soil 56.5 720 1000 Sediment 0.091 3.24e+003 0 Persistence Time: 304 hr
