4′-hydroxy-3,4-methylenedioxychalcone C16H12O4 structure – Flashcards
Flashcard maker : Aiden Boyd
| Molecular Formula | C16H12O4 |
| Average mass | 268.264 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 482.6±45.0 °C at 760 mmHg |
| Flash Point | 184.8±22.2 °C |
| Molar Refractivity | 75.2±0.3 cm3 |
| Polarizability | 29.8±0.5 10-24cm3 |
| Surface Tension | 62.8±3.0 dyne/cm |
| Molar Volume | 199.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 482.6±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 77.6±3.0 kJ/mol |
| Flash Point: | 184.8±22.2 °C |
| Index of Refraction: | 1.678 |
| Molar Refractivity: | 75.2±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.77 |
| ACD/LogD (pH 5.5): | 3.10 |
| ACD/BCF (pH 5.5): | 134.15 |
| ACD/KOC (pH 5.5): | 1158.74 |
| ACD/LogD (pH 7.4): | 2.97 |
| ACD/BCF (pH 7.4): | 99.17 |
| ACD/KOC (pH 7.4): | 856.57 |
| Polar Surface Area: | 56 Å2 |
| Polarizability: | 29.8±0.5 10-24cm3 |
| Surface Tension: | 62.8±3.0 dyne/cm |
| Molar Volume: | 199.4±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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.94 (Adapted Stein & Brown method) Melting Pt (deg C): 163.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-008 (Modified Grain method) Subcooled liquid VP: 7.97E-007 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): 121.7 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.072 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 : 2.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.759E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -11.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0063 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5240 (weeks-months) Biowin4 (Primary Survey Model) : 3.6324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5761 Biowin6 (MITI Non-Linear Model): 0.4707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0541 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): 0.000106 Pa (7.97E-007 mm Hg) Log Koa (Koawin est ): 15.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0282 Octanol/air (Koa) model: 372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.505 Mackay model : 0.693 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.9367 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.5967 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.835 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.599 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1811 Log Koc: 3.258 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 = 0.954 (BCF = 8.999) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 2.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.425E+010 hours (1.427E+009 days) Half-Life from Model Lake : 3.736E+011 hours (1.557E+010 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 4.8e-007 3.22 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.476 8.1e+003 0 Persistence Time: 1.81e+003 hr
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