Benzopinacol C26H22O2 structure – Flashcards
Flashcard maker : Patricia Smith
Contents
| Molecular Formula | C26H22O2 |
| Average mass | 366.452 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 506.9±45.0 °C at 760 mmHg |
| Flash Point | 224.9±23.3 °C |
| Molar Refractivity | 111.3±0.3 cm3 |
| Polarizability | 44.1±0.5 10-24cm3 |
| Surface Tension | 52.1±3.0 dyne/cm |
| Molar Volume | 305.9±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: | 506.9±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 81.8±3.0 kJ/mol |
| Flash Point: | 224.9±23.3 °C |
| Index of Refraction: | 1.648 |
| Molar Refractivity: | 111.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.88 |
| ACD/LogD (pH 5.5): | 4.77 |
| ACD/BCF (pH 5.5): | 2469.44 |
| ACD/KOC (pH 5.5): | 9332.92 |
| ACD/LogD (pH 7.4): | 4.77 |
| ACD/BCF (pH 7.4): | 2469.43 |
| ACD/KOC (pH 7.4): | 9332.88 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 44.1±0.5 10-24cm3 |
| Surface Tension: | 52.1±3.0 dyne/cm |
| Molar Volume: | 305.9±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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.55 (Adapted Stein & Brown method) Melting Pt (deg C): 214.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-013 (Modified Grain method) MP (exp database): 182 deg C Subcooled liquid VP: 3.46E-011 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): 0.1182 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.096368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.264E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -9.644 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7176 Biowin2 (Non-Linear Model) : 0.8256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0531 (months ) Biowin4 (Primary Survey Model) : 3.0317 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0785 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8683 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): 4.61E-009 Pa (3.46E-011 mm Hg) Log Koa (Koawin est ): 15.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 650 Octanol/air (Koa) model: 278 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.4630 E-12 cm3/molecule-sec Half-Life = 0.612 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.350 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.14E+004 Log Koc: 4.854 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 = 3.465 (BCF = 2919) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 5.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.019E+008 hours (8.414E+006 days) Half-Life from Model Lake : 2.203E+009 hours (9.179E+007 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.083 14.7 1000 Water 5.06 1.44e+003 1000 Soil 58.5 2.88e+003 1000 Sediment 36.4 1.3e+004 0 Persistence Time: 3.45e+003 hr
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