Menadione C11H8O2 structure – Flashcards
Flashcard maker : Oscar Hall
Contents
| Molecular Formula | C11H8O2 |
| Average mass | 172.180 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 304.5±42.0 °C at 760 mmHg |
| Flash Point | 113.8±24.9 °C |
| Molar Refractivity | 47.6±0.3 cm3 |
| Polarizability | 18.9±0.5 10-24cm3 |
| Surface Tension | 46.4±3.0 dyne/cm |
| Molar Volume | 140.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 304.5±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.5±3.0 kJ/mol |
| Flash Point: | 113.8±24.9 °C |
| Index of Refraction: | 1.593 |
| Molar Refractivity: | 47.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.38 |
| ACD/LogD (pH 5.5): | 2.02 |
| ACD/BCF (pH 5.5): | 20.08 |
| ACD/KOC (pH 5.5): | 297.98 |
| ACD/LogD (pH 7.4): | 2.02 |
| ACD/BCF (pH 7.4): | 20.08 |
| ACD/KOC (pH 7.4): | 297.98 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 18.9±0.5 10-24cm3 |
| Surface Tension: | 46.4±3.0 dyne/cm |
| Molar Volume: | 140.5±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) = 2.21 Log Kow (Exper. database match) = 2.20 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.21 (Adapted Stein & Brown method) Melting Pt (deg C): 95.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000144 (Modified Grain method) MP (exp database): 107 deg C Subcooled liquid VP: 0.000915 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): 793.8 log Kow used: 2.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 160 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 160 mg/L Wat Sol (Exper. database match) = 160.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.110E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (exp database) Log Kaw used: -6.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6792 Biowin2 (Non-Linear Model) : 0.4152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7737 (weeks ) Biowin4 (Primary Survey Model) : 3.5549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4748 Biowin6 (MITI Non-Linear Model): 0.4379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4825 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): 0.122 Pa (0.000915 mm Hg) Log Koa (Koawin est ): 9.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E-005 Octanol/air (Koa) model: 0.000308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000887 Mackay model : 0.00196 Octanol/air (Koa) model: 0.024 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5305 E-12 cm3/molecule-sec Half-Life = 0.928 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.132 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.54 Log Koc: 1.424 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 = 0.154 (BCF = 1.426) log Kow used: 2.20 (expkow database) Volatilization from Water: Henry LC: 3.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.486E+005 hours (1.036E+004 days) Half-Life from Model Lake : 2.712E+006 hours (1.13E+005 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.0548 11.6 1000 Water 21.2 360 1000 Soil 78.6 720 1000 Sediment 0.0953 3.24e+003 0 Persistence Time: 706 hr
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