Tetraphenylcyclopentadienone C29H20O structure – Flashcards
Flashcard maker : Marguerite Castillo
Contents
| Molecular Formula | C29H20O |
| Average mass | 384.469 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 617.1±55.0 °C at 760 mmHg |
| Flash Point | 269.0±26.5 °C |
| Molar Refractivity | 120.2±0.3 cm3 |
| Polarizability | 47.6±0.5 10-24cm3 |
| Surface Tension | 52.2±3.0 dyne/cm |
| Molar Volume | 320.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 617.1±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 91.5±3.0 kJ/mol |
| Flash Point: | 269.0±26.5 °C |
| Index of Refraction: | 1.673 |
| Molar Refractivity: | 120.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 9.57 |
| ACD/LogD (pH 5.5): | 7.78 |
| ACD/BCF (pH 5.5): | 482212.56 |
| ACD/KOC (pH 5.5): | 407037.03 |
| ACD/LogD (pH 7.4): | 7.78 |
| ACD/BCF (pH 7.4): | 482212.56 |
| ACD/KOC (pH 7.4): | 407037.03 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 47.6±0.5 10-24cm3 |
| Surface Tension: | 52.2±3.0 dyne/cm |
| Molar Volume: | 320.5±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) = 7.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.23 (Adapted Stein & Brown method) Melting Pt (deg C): 229.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-011 (Modified Grain method) Subcooled liquid VP: 3.29E-009 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): 0.001364 log Kow used: 7.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0638e-005 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 : 2.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.715E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.55 (KowWin est) Log Kaw used: -8.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0837 Biowin2 (Non-Linear Model) : 0.9865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4151 (weeks-months) Biowin4 (Primary Survey Model) : 3.2904 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1496 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5917 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): 4.39E-007 Pa (3.29E-009 mm Hg) Log Koa (Koawin est ): 16.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84 Octanol/air (Koa) model: 7.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2076 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 16796.160156 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.098 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.854E+007 Log Koc: 7.268 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 = 4.057 (BCF = 1.141e+004) log Kow used: 7.55 (estimated) Volatilization from Water: Henry LC: 2.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.144E+007 hours (1.727E+006 days) Half-Life from Model Lake : 4.521E+008 hours (1.884E+007 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 2.56e-005 0.00164 1000 Water 1.98 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.07e+003 hr
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