(2E)-3-(4-Methoxyphenyl)-1-(4-methylphenyl)-2-propen-1-one C17H16O2 structure – Flashcards
Flashcard maker : Sara Graham
Contents
| Molecular Formula | C17H16O2 |
| Average mass | 252.308 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 421.9±45.0 °C at 760 mmHg |
| Flash Point | 190.2±22.3 °C |
| Molar Refractivity | 78.6±0.3 cm3 |
| Polarizability | 31.2±0.5 10-24cm3 |
| Surface Tension | 41.9±3.0 dyne/cm |
| Molar Volume | 230.1±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 421.9±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 67.6±3.0 kJ/mol |
| Flash Point: | 190.2±22.3 °C |
| Index of Refraction: | 1.599 |
| Molar Refractivity: | 78.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.42 |
| ACD/LogD (pH 5.5): | 3.97 |
| ACD/BCF (pH 5.5): | 613.90 |
| ACD/KOC (pH 5.5): | 3446.07 |
| ACD/LogD (pH 7.4): | 3.97 |
| ACD/BCF (pH 7.4): | 613.90 |
| ACD/KOC (pH 7.4): | 3446.07 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 31.2±0.5 10-24cm3 |
| Surface Tension: | 41.9±3.0 dyne/cm |
| Molar Volume: | 230.1±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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.95 (Adapted Stein & Brown method) Melting Pt (deg C): 118.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-006 (Modified Grain method) Subcooled liquid VP: 5.21E-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): 5.025 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.116E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -6.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8208 Biowin2 (Non-Linear Model) : 0.8579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4861 (weeks-months) Biowin4 (Primary Survey Model) : 3.4701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3945 Biowin6 (MITI Non-Linear Model): 0.2214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7396 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): 0.00695 Pa (5.21E-005 mm Hg) Log Koa (Koawin est ): 10.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000432 Octanol/air (Koa) model: 0.00774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0334 Octanol/air (Koa) model: 0.383 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5630 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.2230 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.817 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.662 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] Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4139 Log Koc: 3.617 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 = 1.760 (BCF = 57.54) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.159E+004 hours (2566 days) Half-Life from Model Lake : 6.72E+005 hours (2.8E+004 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.0671 4.64 1000 Water 12.6 900 1000 Soil 81.5 1.8e+003 1000 Sediment 5.82 8.1e+003 0 Persistence Time: 1.54e+003 hr
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