2,3-Diethylpyrazine C8H12N2 structure – Flashcards
Flashcard maker : Ben Powell
Contents
| Molecular Formula | C8H12N2 |
| Average mass | 136.194 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 183.8±35.0 °C at 760 mmHg |
| Flash Point | 70.6±0.0 °C |
| Molar Refractivity | 41.5±0.3 cm3 |
| Polarizability | 16.5±0.5 10-24cm3 |
| Surface Tension | 36.9±3.0 dyne/cm |
| Molar Volume | 141.5±3.0 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: | 183.8±35.0 °C at 760 mmHg |
| Vapour Pressure: | 1.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.3±3.0 kJ/mol |
| Flash Point: | 70.6±0.0 °C |
| Index of Refraction: | 1.499 |
| Molar Refractivity: | 41.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.70 |
| ACD/LogD (pH 5.5): | 1.62 |
| ACD/BCF (pH 5.5): | 9.96 |
| ACD/KOC (pH 5.5): | 180.31 |
| ACD/LogD (pH 7.4): | 1.62 |
| ACD/BCF (pH 7.4): | 9.96 |
| ACD/KOC (pH 7.4): | 180.39 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 16.5±0.5 10-24cm3 |
| Surface Tension: | 36.9±3.0 dyne/cm |
| Molar Volume: | 141.5±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) = 2.02 Log Kow (Exper. database match) = 1.51 Exper. Ref: Yamagami,C et al. (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.41 (Adapted Stein & Brown method) Melting Pt (deg C): 28.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.776 (Modified Grain method) BP (exp database): 181 deg C Subcooled liquid VP: 0.836 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4458 log Kow used: 1.51 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6929.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-006 atm-m3/mole Group Method: 3.08E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.120E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (exp database) Log Kaw used: -3.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7920 Biowin2 (Non-Linear Model) : 0.9028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7485 (weeks-months) Biowin4 (Primary Survey Model) : 3.5142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2128 Biowin6 (MITI Non-Linear Model): 0.2016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2425 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): 111 Pa (0.836 mm Hg) Log Koa (Koawin est ): 5.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-008 Octanol/air (Koa) model: 3.1E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.72E-007 Mackay model : 2.15E-006 Octanol/air (Koa) model: 2.48E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8988 E-12 cm3/molecule-sec Half-Life = 3.690 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 44.277 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.56E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 179.3 Log Koc: 2.254 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 = 0.463 (BCF = 2.902) log Kow used: 1.51 (expkow database) Volatilization from Water: Henry LC: 6.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 110.3 hours (4.598 days) Half-Life from Model Lake : 1302 hours (54.23 days) Removal In Wastewater Treatment: Total removal: 2.32 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 0.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.16 88.6 1000 Water 40.5 900 1000 Soil 56.2 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 668 hr
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