Xanthohumol C21H22O5 structure – Flashcards
Flashcard maker : Joel Boykin
| Molecular Formula | C21H22O5 |
| Average mass | 354.396 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 576.5±50.0 °C at 760 mmHg |
| Flash Point | 203.4±23.6 °C |
| Molar Refractivity | 102.8±0.3 cm3 |
| Polarizability | 40.7±0.5 10-24cm3 |
| Surface Tension | 53.9±3.0 dyne/cm |
| Molar Volume | 284.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 576.5±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: | 203.4±23.6 °C |
| Index of Refraction: | 1.641 |
| Molar Refractivity: | 102.8±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 3 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.17 |
| ACD/LogD (pH 5.5): | 4.76 |
| ACD/BCF (pH 5.5): | 2445.24 |
| ACD/KOC (pH 5.5): | 9235.93 |
| ACD/LogD (pH 7.4): | 4.47 |
| ACD/BCF (pH 7.4): | 1247.14 |
| ACD/KOC (pH 7.4): | 4710.56 |
| Polar Surface Area: | 87 Å2 |
| Polarizability: | 40.7±0.5 10-24cm3 |
| Surface Tension: | 53.9±3.0 dyne/cm |
| Molar Volume: | 284.9±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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.28 (Adapted Stein & Brown method) Melting Pt (deg C): 221.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-012 (Modified Grain method) Subcooled liquid VP: 1.68E-010 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): 0.5131 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.227E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -14.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1197 Biowin2 (Non-Linear Model) : 0.9558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4297 (weeks-months) Biowin4 (Primary Survey Model) : 3.4419 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1686 Biowin6 (MITI Non-Linear Model): 0.0303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1938 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): 2.24E-008 Pa (1.68E-010 mm Hg) Log Koa (Koawin est ): 19.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 134 Octanol/air (Koa) model: 2.33E+007 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 = 309.0956 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 311.7556 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.915 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.702 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-] Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 36.591 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.941E+005 Log Koc: 5.288 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 = 2.639 (BCF = 435.8) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 6.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.593E+013 hours (6.637E+011 days) Half-Life from Model Lake : 1.738E+014 hours (7.24E+012 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 2.71e-006 0.356 1000 Water 5.83 900 1000 Soil 61.6 1.8e+003 1000 Sediment 32.6 8.1e+003 0 Persistence Time: 2.67e+003 hr
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