Khellin C14H12O5 structure – Flashcards
Flashcard maker : Jennifer Hawkins
Contents
| Molecular Formula | C14H12O5 |
| Average mass | 260.242 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 482.1±0.0 °C at 760 mmHg |
| Flash Point | 218.8±28.7 °C |
| Molar Refractivity | 68.0±0.3 cm3 |
| Polarizability | 26.9±0.5 10-24cm3 |
| Surface Tension | 45.5±3.0 dyne/cm |
| Molar Volume | 200.0±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 482.1±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 74.7±3.0 kJ/mol |
| Flash Point: | 218.8±28.7 °C |
| Index of Refraction: | 1.595 |
| Molar Refractivity: | 68.0±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.77 |
| ACD/LogD (pH 5.5): | 2.38 |
| ACD/BCF (pH 5.5): | 38.24 |
| ACD/KOC (pH 5.5): | 472.43 |
| ACD/LogD (pH 7.4): | 2.38 |
| ACD/BCF (pH 7.4): | 38.24 |
| ACD/KOC (pH 7.4): | 472.43 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 26.9±0.5 10-24cm3 |
| Surface Tension: | 45.5±3.0 dyne/cm |
| Molar Volume: | 200.0±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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.36 (Adapted Stein & Brown method) Melting Pt (deg C): 145.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.96E-007 (Modified Grain method) MP (exp database): 154.5 dec deg C Subcooled liquid VP: 1.88E-005 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): 56.98 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1040 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.097 mg/L Wat Sol (Exper. database match) = 1040.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.385E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -7.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0262 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4272 (weeks-months) Biowin4 (Primary Survey Model) : 3.6814 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6652 Biowin6 (MITI Non-Linear Model): 0.5352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4751 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): 0.00251 Pa (1.88E-005 mm Hg) Log Koa (Koawin est ): 10.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0012 Octanol/air (Koa) model: 0.0139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0414 Mackay model : 0.0874 Octanol/air (Koa) model: 0.527 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.2102 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 921.4 Log Koc: 2.964 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 = 0.769 (BCF = 5.877) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 4.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.191E+006 hours (9.131E+004 days) Half-Life from Model Lake : 2.391E+007 hours (9.961E+005 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.00324 0.9 1000 Water 13.4 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.304 8.1e+003 0 Persistence Time: 1.68e+003 hr
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