bisphenol A diglycidyl ether C21H24O4 structure – Flashcards
Flashcard maker : Killian Parsons
Contents
| Molecular Formula | C21H24O4 |
| Average mass | 340.413 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 487.0±35.0 °C at 760 mmHg |
| Flash Point | 148.5±32.8 °C |
| Molar Refractivity | 95.4±0.3 cm3 |
| Polarizability | 37.8±0.5 10-24cm3 |
| Surface Tension | 45.7±3.0 dyne/cm |
| Molar Volume | 291.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental 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: | 487.0±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 72.4±3.0 kJ/mol |
| Flash Point: | 148.5±32.8 °C |
| Index of Refraction: | 1.569 |
| Molar Refractivity: | 95.4±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.95 |
| ACD/LogD (pH 5.5): | 3.57 |
| ACD/BCF (pH 5.5): | 304.75 |
| ACD/KOC (pH 5.5): | 2087.43 |
| ACD/LogD (pH 7.4): | 3.57 |
| ACD/BCF (pH 7.4): | 304.75 |
| ACD/KOC (pH 7.4): | 2087.43 |
| Polar Surface Area: | 44 Å2 |
| Polarizability: | 37.8±0.5 10-24cm3 |
| Surface Tension: | 45.7±3.0 dyne/cm |
| Molar Volume: | 291.3±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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.01 (Adapted Stein & Brown method) Melting Pt (deg C): 159.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-007 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 3.685 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.313E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -8.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0294 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1012 (months ) Biowin4 (Primary Survey Model) : 3.3379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3901 Biowin6 (MITI Non-Linear Model): 0.0833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6883 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): 0.00034 Pa (2.55E-006 mm Hg) Log Koa (Koawin est ): 12.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00882 Octanol/air (Koa) model: 0.946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.242 Mackay model : 0.414 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.9419 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1767 Log Koc: 3.247 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.758E-003 L/mol-sec Ka Half-Life at pH 7: 124.917 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.260 (BCF = 182.1) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 4.39E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.461E+007 hours (1.025E+006 days) Half-Life from Model Lake : 2.684E+008 hours (1.118E+007 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.000287 3.84 1000 Water 8.71 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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