Lumazine C6H4N4O2 structure – Flashcards
Flashcard maker : Cindy Krause
| Molecular Formula | C6H4N4O2 |
| Average mass | 164.122 Da |
| Density | 1.8±0.1 g/cm3 |
| Boiling Point | 551.1±60.0 °C at 760 mmHg |
| Flash Point | 287.1±32.9 °C |
| Molar Refractivity | 40.2±0.3 cm3 |
| Polarizability | 15.9±0.5 10-24cm3 |
| Surface Tension | 134.5±3.0 dyne/cm |
| Molar Volume | 93.3±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: | 1.8±0.1 g/cm3 |
| Boiling Point: | 551.1±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 86.2±3.0 kJ/mol |
| Flash Point: | 287.1±32.9 °C |
| Index of Refraction: | 1.809 |
| Molar Refractivity: | 40.2±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.26 |
| ACD/LogD (pH 5.5): | -4.37 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.37 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 92 Å2 |
| Polarizability: | 15.9±0.5 10-24cm3 |
| Surface Tension: | 134.5±3.0 dyne/cm |
| Molar Volume: | 93.3±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) = -0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.35 (Adapted Stein & Brown method) Melting Pt (deg C): 182.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-010 (Modified Grain method) MP (exp database): 348.5 deg C Subcooled liquid VP: 1.13E-006 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): 7203 log Kow used: -0.41 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1250 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4894e+005 mg/L Wat Sol (Exper. database match) = 1250.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.895E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.41 (KowWin est) Log Kaw used: -11.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6694 Biowin2 (Non-Linear Model) : 0.6633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8365 (weeks ) Biowin4 (Primary Survey Model) : 3.6109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2403 Biowin6 (MITI Non-Linear Model): 0.1222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6452 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 11.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 0.0805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.866 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5870 E-12 cm3/molecule-sec Half-Life = 1.914 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.973 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.41 (estimated) Volatilization from Water: Henry LC: 2.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.586E+010 hours (1.078E+009 days) Half-Life from Model Lake : 2.822E+011 hours (1.176E+010 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 7.47e-005 45.9 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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