(1E)-N-Methylethanimine C3H7N structure – Flashcards
Flashcard maker : Elizabeth Bates
| Molecular Formula | C3H7N |
| Average mass | 57.094 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 52.8±13.0 °C at 760 mmHg |
| Flash Point | -23.7±20.7 °C |
| Molar Refractivity | 19.0±0.5 cm3 |
| Polarizability | 7.6±0.5 10-24cm3 |
| Surface Tension | 20.0±7.0 dyne/cm |
| Molar Volume | 82.7±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 52.8±13.0 °C at 760 mmHg |
| Vapour Pressure: | 275.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 28.4±3.0 kJ/mol |
| Flash Point: | -23.7±20.7 °C |
| Index of Refraction: | 1.377 |
| Molar Refractivity: | 19.0±0.5 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.17 |
| ACD/LogD (pH 5.5): | -0.53 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 2.29 |
| ACD/LogD (pH 7.4): | 0.82 |
| ACD/BCF (pH 7.4): | 2.13 |
| ACD/KOC (pH 7.4): | 50.68 |
| Polar Surface Area: | 12 Å2 |
| Polarizability: | 7.6±0.5 10-24cm3 |
| Surface Tension: | 20.0±7.0 dyne/cm |
| Molar Volume: | 82.7±7.0 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 31.51 (Adapted Stein & Brown method) Melting Pt (deg C): -123.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 596 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.292e+004 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6835.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.462E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -0.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7204 Biowin2 (Non-Linear Model) : 0.9001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0730 (weeks ) Biowin4 (Primary Survey Model) : 3.7654 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4924 Biowin6 (MITI Non-Linear Model): 0.6935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5111 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): 7.95E+004 Pa (596 mm Hg) Log Koa (Koawin est ): 1.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78E-011 Octanol/air (Koa) model: 2.82E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-009 Mackay model : 3.02E-009 Octanol/air (Koa) model: 2.25E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2433 E-12 cm3/molecule-sec Half-Life = 4.768 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 57.216 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.19E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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: 0.48 (estimated) Volatilization from Water: Henry LC: 0.00644 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.8398 hours (50.39 min) Half-Life from Model Lake : 72.52 hours (3.022 days) Removal In Wastewater Treatment: Total removal: 71.87 percent Total biodegradation: 0.04 percent Total sludge adsorption: 0.69 percent Total to Air: 71.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 42.6 114 1000 Water 53.3 360 1000 Soil 4 720 1000 Sediment 0.1 3.24e+003 0 Persistence Time: 119 hr
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