Baicalein C15H10O5 structure – Flashcards
Flashcard maker : Isabel Padilla
Contents
| Molecular Formula | C15H10O5 |
| Average mass | 270.237 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 575.9±50.0 °C at 760 mmHg |
| Flash Point | 225.3±23.6 °C |
| Molar Refractivity | 69.9±0.3 cm3 |
| Polarizability | 27.7±0.5 10-24cm3 |
| Surface Tension | 79.6±3.0 dyne/cm |
| Molar Volume | 174.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 575.9±50.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 89.5±3.0 kJ/mol |
| Flash Point: | 225.3±23.6 °C |
| Index of Refraction: | 1.732 |
| Molar Refractivity: | 69.9±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.31 |
| ACD/LogD (pH 5.5): | 2.94 |
| ACD/BCF (pH 5.5): | 95.84 |
| ACD/KOC (pH 5.5): | 860.80 |
| ACD/LogD (pH 7.4): | 1.60 |
| ACD/BCF (pH 7.4): | 4.39 |
| ACD/KOC (pH 7.4): | 39.46 |
| Polar Surface Area: | 87 Å2 |
| Polarizability: | 27.7±0.5 10-24cm3 |
| Surface Tension: | 79.6±3.0 dyne/cm |
| Molar Volume: | 174.6±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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.36 (Adapted Stein & Brown method) Melting Pt (deg C): 195.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-011 (Modified Grain method) MP (exp database): 264.5 dec deg C Subcooled liquid VP: 6.35E-009 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): 112.5 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 412.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.773E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -14.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2331 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7125 (weeks-months) Biowin4 (Primary Survey Model) : 3.6367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4693 Biowin6 (MITI Non-Linear Model): 0.2880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4365 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): 8.47E-007 Pa (6.35E-009 mm Hg) Log Koa (Koawin est ): 17.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54 Octanol/air (Koa) model: 2.18E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.8350 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6669 Log Koc: 3.824 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 = 0.975 (BCF = 9.44) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 5.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.88E+013 hours (7.833E+011 days) Half-Life from Model Lake : 2.051E+014 hours (8.545E+012 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 4.67e-007 0.781 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.508 8.1e+003 0 Persistence Time: 1.82e+003 hr
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