Dicinnamalacetone C21H18O structure – Flashcards
Flashcard maker : Lucas Davies
Contents
| Molecular Formula | C21H18O |
| Average mass | 286.367 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 474.8±34.0 °C at 760 mmHg |
| Flash Point | 208.7±20.6 °C |
| Molar Refractivity | 96.3±0.3 cm3 |
| Polarizability | 38.2±0.5 10-24cm3 |
| Surface Tension | 44.4±3.0 dyne/cm |
| Molar Volume | 266.2±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: | 474.8±34.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 73.8±3.0 kJ/mol |
| Flash Point: | 208.7±20.6 °C |
| Index of Refraction: | 1.643 |
| Molar Refractivity: | 96.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.46 |
| ACD/LogD (pH 5.5): | 4.14 |
| ACD/BCF (pH 5.5): | 826.98 |
| ACD/KOC (pH 5.5): | 4265.24 |
| ACD/LogD (pH 7.4): | 4.14 |
| ACD/BCF (pH 7.4): | 826.98 |
| ACD/KOC (pH 7.4): | 4265.24 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 38.2±0.5 10-24cm3 |
| Surface Tension: | 44.4±3.0 dyne/cm |
| Molar Volume: | 266.2±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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.05 (Adapted Stein & Brown method) Melting Pt (deg C): 131.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-007 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 0.2651 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028916 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 : 4.41E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.174E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -5.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8742 Biowin2 (Non-Linear Model) : 0.8897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5879 (weeks-months) Biowin4 (Primary Survey Model) : 3.4221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1096 Biowin6 (MITI Non-Linear Model): 0.0299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6619 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): 0.000564 Pa (4.23E-006 mm Hg) Log Koa (Koawin est ): 11.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00532 Octanol/air (Koa) model: 0.0494 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.798 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.0663 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.245 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.440001 E-17 cm3/molecule-sec Half-Life = 0.059 Days (at 7E11 mol/cm3) Half-Life = 1.415 Hrs Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.385E+005 Log Koc: 5.141 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 = 3.578 (BCF = 3784) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 4.41E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.247E+004 hours (936.2 days) Half-Life from Model Lake : 2.453E+005 hours (1.022E+004 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.0201 0.902 1000 Water 6.65 900 1000 Soil 45.8 1.8e+003 1000 Sediment 47.6 8.1e+003 0 Persistence Time: 2e+003 hr
Click to predict properties on the Chemicalize site
