trans,trans-dibenzalacetone C17H14O structure – Flashcards
Flashcard maker : Marie Florence
Contents
| Molecular Formula | C17H14O |
| Average mass | 234.292 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 400.7±34.0 °C at 760 mmHg |
| Flash Point | 176.1±20.6 °C |
| Molar Refractivity | 77.6±0.3 cm3 |
| Polarizability | 30.8±0.5 10-24cm3 |
| Surface Tension | 45.7±3.0 dyne/cm |
| Molar Volume | 212.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 400.7±34.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.2±3.0 kJ/mol |
| Flash Point: | 176.1±20.6 °C |
| Index of Refraction: | 1.650 |
| Molar Refractivity: | 77.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.87 |
| ACD/LogD (pH 5.5): | 4.04 |
| ACD/BCF (pH 5.5): | 693.92 |
| ACD/KOC (pH 5.5): | 3761.94 |
| ACD/LogD (pH 7.4): | 4.04 |
| ACD/BCF (pH 7.4): | 693.92 |
| ACD/KOC (pH 7.4): | 3761.94 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 30.8±0.5 10-24cm3 |
| Surface Tension: | 45.7±3.0 dyne/cm |
| Molar Volume: | 212.9±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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.48 (Adapted Stein & Brown method) Melting Pt (deg C): 98.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-005 (Modified Grain method) MP (exp database): 113 dec deg C Subcooled liquid VP: 8.3E-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): 10.61 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6798 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 : 2.76E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.283E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -5.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8990 Biowin2 (Non-Linear Model) : 0.9441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7029 (weeks-months) Biowin4 (Primary Survey Model) : 3.4973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2398 Biowin6 (MITI Non-Linear Model): 0.1101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3678 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): 0.0111 Pa (8.3E-005 mm Hg) Log Koa (Koawin est ): 9.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000271 Octanol/air (Koa) model: 0.00228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0097 Mackay model : 0.0212 Octanol/air (Koa) model: 0.154 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1463 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.4663 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.196E+004 Log Koc: 4.078 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 = 2.396 (BCF = 249.2) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 2.76E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.247E+004 hours (1353 days) Half-Life from Model Lake : 3.544E+005 hours (1.477E+004 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.0906 4.09 1000 Water 14.2 900 1000 Soil 82.2 1.8e+003 1000 Sediment 3.51 8.1e+003 0 Persistence Time: 1.36e+003 hr
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