benzopinacolone C26H20O structure – Flashcards
Flashcard maker : Christine Brunetti
| Molecular Formula | C26H20O |
| Average mass | 348.436 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 498.4±14.0 °C at 760 mmHg |
| Flash Point | 216.3±15.1 °C |
| Molar Refractivity | 109.1±0.3 cm3 |
| Polarizability | 43.3±0.5 10-24cm3 |
| Surface Tension | 46.2±3.0 dyne/cm |
| Molar Volume | 308.7±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 498.4±14.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 76.7±3.0 kJ/mol |
| Flash Point: | 216.3±15.1 °C |
| Index of Refraction: | 1.625 |
| Molar Refractivity: | 109.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.25 |
| ACD/LogD (pH 5.5): | 6.07 |
| ACD/BCF (pH 5.5): | 24062.01 |
| ACD/KOC (pH 5.5): | 47614.91 |
| ACD/LogD (pH 7.4): | 6.07 |
| ACD/BCF (pH 7.4): | 24062.01 |
| ACD/KOC (pH 7.4): | 47614.91 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 43.3±0.5 10-24cm3 |
| Surface Tension: | 46.2±3.0 dyne/cm |
| Molar Volume: | 308.7±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) = 6.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.24 (Adapted Stein & Brown method) Melting Pt (deg C): 183.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-009 (Modified Grain method) Subcooled liquid VP: 1.29E-007 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): 0.01235 log Kow used: 6.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.69 (KowWin est) Log Kaw used: -6.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9169 Biowin2 (Non-Linear Model) : 0.9561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2826 (weeks-months) Biowin4 (Primary Survey Model) : 3.1889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0252 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9259 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): 1.72E-005 Pa (1.29E-007 mm Hg) Log Koa (Koawin est ): 13.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.174 Octanol/air (Koa) model: 5.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.863 Mackay model : 0.933 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6647 E-12 cm3/molecule-sec Half-Life = 0.729 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.752 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.912E+006 Log Koc: 6.464 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 = 3.608 (BCF = 4056) log Kow used: 6.69 (estimated) Volatilization from Water: Henry LC: 5.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.118E+005 hours (8825 days) Half-Life from Model Lake : 2.311E+006 hours (9.628E+004 days) Removal In Wastewater Treatment: Total removal: 93.65 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.87 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 0.0747 17.5 1000 Water 2.12 900 1000 Soil 38.1 1.8e+003 1000 Sediment 59.7 8.1e+003 0 Persistence Time: 3.52e+003 hr
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