Aziridine C2H5N structure – Flashcards
Flashcard maker : Bernice Cooper
Contents
| Molecular Formula | C2H5N |
| Average mass | 43.068 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 57.0±0.0 °C at 760 mmHg |
| Flash Point | -39.0±16.5 °C |
| Molar Refractivity | 12.6±0.3 cm3 |
| Polarizability | 5.0±0.5 10-24cm3 |
| Surface Tension | 27.6±3.0 dyne/cm |
| Molar Volume | 49.3±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 57.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 221.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.0±3.0 kJ/mol |
| Flash Point: | -39.0±16.5 °C |
| Index of Refraction: | 1.424 |
| Molar Refractivity: | 12.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.76 |
| ACD/LogD (pH 5.5): | -3.08 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.38 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.81 |
| Polar Surface Area: | 22 Å2 |
| Polarizability: | 5.0±0.5 10-24cm3 |
| Surface Tension: | 27.6±3.0 dyne/cm |
| Molar Volume: | 49.3±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) = -0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 47.89 (Adapted Stein & Brown method) Melting Pt (deg C): -59.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 231 (Mean VP of Antoine & Grain methods) MP (exp database): -77.9 deg C BP (exp database): 56 deg C VP (exp database): 2.13E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -0.28 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L ( deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-006 atm-m3/mole Group Method: 1.51E-006 atm-m3/mole Exper Database: 1.21E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.309E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.28 (KowWin est) Log Kaw used: -3.306 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8809 Biowin2 (Non-Linear Model) : 0.9709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1284 (weeks ) Biowin4 (Primary Survey Model) : 3.8289 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6568 Biowin6 (MITI Non-Linear Model): 0.8132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7733 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): 2.84E+004 Pa (213 mm Hg) Log Koa (Koawin est ): 3.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-010 Octanol/air (Koa) model: 2.61E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.82E-009 Mackay model : 8.45E-009 Octanol/air (Koa) model: 2.08E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4274 E-12 cm3/molecule-sec Half-Life = 1.664 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.13E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.89 Log Koc: 1.173 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: -0.28 (estimated) Volatilization from Water: Henry LC: 1.21E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 32.42 hours (1.351 days) Half-Life from Model Lake : 408.8 hours (17.03 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.5 42.1 1000 Water 47 360 1000 Soil 48.5 720 1000 Sediment 0.0863 3.24e+003 0 Persistence Time: 330 hr
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