Pyrroloquinoline quinone C14H6N2O8 structure – Flashcards
Flashcard maker : Robert Lollar
| Molecular Formula | C14H6N2O8 |
| Average mass | 330.206 Da |
| Density | 2.0±0.1 g/cm3 |
| Boiling Point | 1018.6±65.0 °C at 760 mmHg |
| Flash Point | 569.8±34.3 °C |
| Molar Refractivity | 72.0±0.3 cm3 |
| Polarizability | 28.5±0.5 10-24cm3 |
| Surface Tension | 134.8±3.0 dyne/cm |
| Molar Volume | 168.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Spectroscopy
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 2.0±0.1 g/cm3 |
| Boiling Point: | 1018.6±65.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 155.8±3.0 kJ/mol |
| Flash Point: | 569.8±34.3 °C |
| Index of Refraction: | 1.801 |
| Molar Refractivity: | 72.0±0.3 cm3 |
| #H bond acceptors: | 10 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | -0.65 |
| ACD/LogD (pH 5.5): | -4.60 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -4.66 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 175 Å2 |
| Polarizability: | 28.5±0.5 10-24cm3 |
| Surface Tension: | 134.8±3.0 dyne/cm |
| Molar Volume: | 168.2±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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.30 (Adapted Stein & Brown method) Melting Pt (deg C): 279.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-015 (Modified Grain method) Subcooled liquid VP: 5.72E-012 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): 211.8 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 209.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.84E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.832E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -26.704 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9664 Biowin2 (Non-Linear Model) : 0.9811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5189 (weeks-months) Biowin4 (Primary Survey Model) : 3.3758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8436 Biowin6 (MITI Non-Linear Model): 0.5270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 2.0830 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): 7.63E-010 Pa (5.72E-012 mm Hg) Log Koa (Koawin est ): 27.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+003 Octanol/air (Koa) model: 4.51E+014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6046 E-12 cm3/molecule-sec Half-Life = 1.009 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 273.6 Log Koc: 2.437 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: 0.56 (estimated) Volatilization from Water: Henry LC: 4.84E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.198E+025 hours (9.159E+023 days) Half-Life from Model Lake : 2.398E+026 hours (9.992E+024 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.03e-016 24.2 1000 Water 44.1 900 1000 Soil 55.8 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
Click to predict properties on the Chemicalize site
