trans-4-methoxybenzalacetone C11H12O2 structure – Flashcards
Flashcard maker : Matthew Carle
Contents
| Molecular Formula | C11H12O2 |
| Average mass | 176.212 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 319.8±17.0 °C at 760 mmHg |
| Flash Point | 148.3±14.5 °C |
| Molar Refractivity | 53.5±0.3 cm3 |
| Polarizability | 21.2±0.5 10-24cm3 |
| Surface Tension | 36.1±3.0 dyne/cm |
| Molar Volume | 168.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 319.8±17.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.1±3.0 kJ/mol |
| Flash Point: | 148.3±14.5 °C |
| Index of Refraction: | 1.549 |
| Molar Refractivity: | 53.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.12 |
| ACD/LogD (pH 5.5): | 2.29 |
| ACD/BCF (pH 5.5): | 32.58 |
| ACD/KOC (pH 5.5): | 421.33 |
| ACD/LogD (pH 7.4): | 2.29 |
| ACD/BCF (pH 7.4): | 32.58 |
| ACD/KOC (pH 7.4): | 421.33 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 21.2±0.5 10-24cm3 |
| Surface Tension: | 36.1±3.0 dyne/cm |
| Molar Volume: | 168.0±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) = 2.12 Log Kow (Exper. database match) = 2.25 Exper. Ref: Yamagami,C et al. (1998) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.80 (Adapted Stein & Brown method) Melting Pt (deg C): 45.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00625 (Modified Grain method) Subcooled liquid VP: 0.00955 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): 688.2 log Kow used: 2.25 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.97 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 : 6.92E-008 atm-m3/mole Group Method: 1.94E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.106E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (exp database) Log Kaw used: -5.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8024 Biowin2 (Non-Linear Model) : 0.9090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7292 (weeks-months) Biowin4 (Primary Survey Model) : 3.6484 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5469 Biowin6 (MITI Non-Linear Model): 0.5427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0657 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): 1.27 Pa (0.00955 mm Hg) Log Koa (Koawin est ): 7.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E-006 Octanol/air (Koa) model: 1.54E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.51E-005 Mackay model : 0.000188 Octanol/air (Koa) model: 0.00123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.9088 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 78.7487 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 109.6 Log Koc: 2.040 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 = 1.033 (BCF = 10.78) log Kow used: 2.25 (expkow database) Volatilization from Water: Henry LC: 1.94E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4008 hours (167 days) Half-Life from Model Lake : 4.383E+004 hours (1826 days) Removal In Wastewater Treatment: Total removal: 2.56 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.133 2.61 1000 Water 26.1 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.141 8.1e+003 0 Persistence Time: 898 hr
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