Pyrido[2,3-b]pyrazine C7H5N3 structure – Flashcards
Flashcard maker : Robert Lollar
Contents
| Molecular Formula | C7H5N3 |
| Average mass | 131.135 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 253.9±20.0 °C at 760 mmHg |
| Flash Point | 115.9±14.7 °C |
| Molar Refractivity | 38.4±0.3 cm3 |
| Polarizability | 15.2±0.5 10-24cm3 |
| Surface Tension | 65.4±3.0 dyne/cm |
| Molar Volume | 103.2±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 253.9±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.1±3.0 kJ/mol |
| Flash Point: | 115.9±14.7 °C |
| Index of Refraction: | 1.666 |
| Molar Refractivity: | 38.4±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.04 |
| ACD/LogD (pH 5.5): | 0.39 |
| ACD/BCF (pH 5.5): | 1.17 |
| ACD/KOC (pH 5.5): | 38.95 |
| ACD/LogD (pH 7.4): | 0.39 |
| ACD/BCF (pH 7.4): | 1.17 |
| ACD/KOC (pH 7.4): | 38.95 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 15.2±0.5 10-24cm3 |
| Surface Tension: | 65.4±3.0 dyne/cm |
| Molar Volume: | 103.2±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) = 0.09 Log Kow (Exper. database match) = -0.04 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 256.64 (Adapted Stein & Brown method) Melting Pt (deg C): 69.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00721 (Modified Grain method) Subcooled liquid VP: 0.0189 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): 9.845e+004 log Kow used: -0.04 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.264E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.04 (exp database) Log Kaw used: -7.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6851 Biowin2 (Non-Linear Model) : 0.7589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9094 (weeks ) Biowin4 (Primary Survey Model) : 3.6585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3631 Biowin6 (MITI Non-Linear Model): 0.3409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3589 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): 2.52 Pa (0.0189 mm Hg) Log Koa (Koawin est ): 7.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E-006 Octanol/air (Koa) model: 1.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.3E-005 Mackay model : 9.52E-005 Octanol/air (Koa) model: 0.00117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0000 E-12 cm3/molecule-sec Half-Life = 10.696 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.91E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.2 Log Koc: 2.299 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: -0.04 (expkow database) Volatilization from Water: Henry LC: 3.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.798E+006 hours (7.49E+004 days) Half-Life from Model Lake : 1.961E+007 hours (8.171E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00874 257 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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