methylimidazole C4H6N2 structure – Flashcards
Flashcard maker : Elizabeth Bates
Contents
| Molecular Formula | C4H6N2 |
| Average mass | 82.104 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 198.7±9.0 °C at 760 mmHg |
| Flash Point | 92.2±0.0 °C |
| Molar Refractivity | 25.3±0.5 cm3 |
| Polarizability | 10.0±0.5 10-24cm3 |
| Surface Tension | 35.0±7.0 dyne/cm |
| Molar Volume | 82.4±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 198.7±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.5±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.7±3.0 kJ/mol |
| Flash Point: | 92.2±0.0 °C |
| Index of Refraction: | 1.525 |
| Molar Refractivity: | 25.3±0.5 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.21 |
| ACD/LogD (pH 5.5): | -1.35 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -0.02 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 19.87 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 10.0±0.5 10-24cm3 |
| Surface Tension: | 35.0±7.0 dyne/cm |
| Molar Volume: | 82.4±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) = 0.61 Log Kow (Exper. database match) = -0.06 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.34 (Adapted Stein & Brown method) Melting Pt (deg C): 2.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.451 (Mean VP of Antoine & Grain methods) MP (exp database): -6 deg C BP (exp database): 195.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.458e+005 log Kow used: -0.06 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77219 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.01E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.342E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (exp database) Log Kaw used: -2.485 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7085 Biowin2 (Non-Linear Model) : 0.8633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0177 (weeks ) Biowin4 (Primary Survey Model) : 3.7293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4929 Biowin6 (MITI Non-Linear Model): 0.6307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4702 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): 54.9 Pa (0.412 mm Hg) Log Koa (Koawin est ): 2.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46E-008 Octanol/air (Koa) model: 6.53E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.97E-006 Mackay model : 4.37E-006 Octanol/air (Koa) model: 5.23E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1360 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.75 Log Koc: 1.197 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: -0.06 (expkow database) Volatilization from Water: Henry LC: 8.01E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.548 hours Half-Life from Model Lake : 158.3 hours (6.597 days) Removal In Wastewater Treatment: Total removal: 5.80 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.70 percent Total to Air: 4.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.12 7.1 1000 Water 50.7 360 1000 Soil 47.1 720 1000 Sediment 0.0934 3.24e+003 0 Persistence Time: 237 hr
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