4-Benzoyl-3-hydroxyphenyl methacrylate C17H14O4 structure – Flashcards
Flashcard maker : Suzette Hendon
| Molecular Formula | C17H14O4 |
| Average mass | 282.291 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 437.4±38.0 °C at 760 mmHg |
| Flash Point | 160.1±20.3 °C |
| Molar Refractivity | 78.1±0.3 cm3 |
| Polarizability | 31.0±0.5 10-24cm3 |
| Surface Tension | 47.6±3.0 dyne/cm |
| Molar Volume | 231.5±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: | 437.4±38.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 72.1±3.0 kJ/mol |
| Flash Point: | 160.1±20.3 °C |
| Index of Refraction: | 1.590 |
| Molar Refractivity: | 78.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.17 |
| ACD/LogD (pH 5.5): | 4.21 |
| ACD/BCF (pH 5.5): | 928.36 |
| ACD/KOC (pH 5.5): | 4582.36 |
| ACD/LogD (pH 7.4): | 3.61 |
| ACD/BCF (pH 7.4): | 232.91 |
| ACD/KOC (pH 7.4): | 1149.64 |
| Polar Surface Area: | 64 Å2 |
| Polarizability: | 31.0±0.5 10-24cm3 |
| Surface Tension: | 47.6±3.0 dyne/cm |
| Molar Volume: | 231.5±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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.30 (Adapted Stein & Brown method) Melting Pt (deg C): 152.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-006 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): 25.38 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 971.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.830E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -6.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0381 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7714 (weeks ) Biowin4 (Primary Survey Model) : 3.6918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4765 Biowin6 (MITI Non-Linear Model): 0.3061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0751 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 10.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 0.0207 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.623 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.3763 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.498 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2380 Log Koc: 3.377 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.898E-001 L/mol-sec Kb Half-Life at pH 8: 42.275 days Kb Half-Life at pH 7: 1.157 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.496 (BCF = 31.32) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 2.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.888E+005 hours (1.62E+004 days) Half-Life from Model Lake : 4.242E+006 hours (1.767E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0673 4.14 1000 Water 17.1 360 1000 Soil 80.9 720 1000 Sediment 1.91 3.24e+003 0 Persistence Time: 713 hr
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