6-Methyl-2H-chromen-2-one C10H8O2 structure – Flashcards
Flashcard maker : Richard Lattimore
Contents
| Molecular Formula | C10H8O2 |
| Average mass | 160.169 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 304.6±21.0 °C at 760 mmHg |
| Flash Point | 124.3±19.5 °C |
| Molar Refractivity | 44.6±0.3 cm3 |
| Polarizability | 17.7±0.5 10-24cm3 |
| Surface Tension | 44.2±3.0 dyne/cm |
| Molar Volume | 133.4±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: | 304.6±21.0 °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: | 124.3±19.5 °C |
| Index of Refraction: | 1.583 |
| Molar Refractivity: | 44.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.85 |
| ACD/LogD (pH 5.5): | 2.25 |
| ACD/BCF (pH 5.5): | 30.09 |
| ACD/KOC (pH 5.5): | 397.96 |
| ACD/LogD (pH 7.4): | 2.25 |
| ACD/BCF (pH 7.4): | 30.09 |
| ACD/KOC (pH 7.4): | 397.96 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 17.7±0.5 10-24cm3 |
| Surface Tension: | 44.2±3.0 dyne/cm |
| Molar Volume: | 133.4±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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.52 (Adapted Stein & Brown method) Melting Pt (deg C): 57.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000512 (Modified Grain method) MP (exp database): 76.5 deg C BP (exp database): 304 deg C Subcooled liquid VP: 0.00158 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): 1189 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 224.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.075E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -3.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9001 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9106 (weeks ) Biowin4 (Primary Survey Model) : 3.7771 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6579 Biowin6 (MITI Non-Linear Model): 0.7451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2028 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.211 Pa (0.00158 mm Hg) Log Koa (Koawin est ): 5.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-005 Octanol/air (Koa) model: 8.99E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000514 Mackay model : 0.00114 Octanol/air (Koa) model: 7.2E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9311 E-12 cm3/molecule-sec Half-Life = 0.716 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.596 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.000826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 236.7 Log Koc: 2.374 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 = 0.886 (BCF = 7.696) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 7.67E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 97.9 hours (4.079 days) Half-Life from Model Lake : 1174 hours (48.92 days) Removal In Wastewater Treatment: Total removal: 2.72 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 percent Total to Air: 0.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.836 7.43 1000 Water 31 360 1000 Soil 68 720 1000 Sediment 0.117 3.24e+003 0 Persistence Time: 412 hr
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