Resorcinol dibenzoate C20H14O4 structure – Flashcards
Flashcard maker : Candace Young
| Molecular Formula | C20H14O4 |
| Average mass | 318.323 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 478.4±28.0 °C at 760 mmHg |
| Flash Point | 243.7±22.4 °C |
| Molar Refractivity | 89.5±0.3 cm3 |
| Polarizability | 35.5±0.5 10-24cm3 |
| Surface Tension | 50.2±3.0 dyne/cm |
| Molar Volume | 256.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 478.4±28.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 74.3±3.0 kJ/mol |
| Flash Point: | 243.7±22.4 °C |
| Index of Refraction: | 1.616 |
| Molar Refractivity: | 89.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.96 |
| ACD/LogD (pH 5.5): | 4.82 |
| ACD/BCF (pH 5.5): | 2704.46 |
| ACD/KOC (pH 5.5): | 9960.45 |
| ACD/LogD (pH 7.4): | 4.82 |
| ACD/BCF (pH 7.4): | 2704.46 |
| ACD/KOC (pH 7.4): | 9960.45 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 35.5±0.5 10-24cm3 |
| Surface Tension: | 50.2±3.0 dyne/cm |
| Molar Volume: | 256.3±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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.58 (Adapted Stein & Brown method) Melting Pt (deg C): 98.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-006 (Modified Grain method) MP (exp database): -90 deg C BP (exp database): 128-130 @ 20 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.7981 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.036E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -5.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2005 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8201 (weeks ) Biowin4 (Primary Survey Model) : 3.8562 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5676 Biowin6 (MITI Non-Linear Model): 0.4775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2801 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000517 Pa (3.88E-006 mm Hg) Log Koa (Koawin est ): 10.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0058 Octanol/air (Koa) model: 0.0118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.173 Mackay model : 0.317 Octanol/air (Koa) model: 0.486 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6289 E-12 cm3/molecule-sec Half-Life = 1.900 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.728E+004 Log Koc: 4.238 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.662E+000 L/mol-sec Kb Half-Life at pH 8: 4.827 days Kb Half-Life at pH 7: 48.274 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.978 (BCF = 950.9) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 3.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.414E+004 hours (1422 days) Half-Life from Model Lake : 3.726E+005 hours (1.552E+004 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.4 45.6 1000 Water 14.8 360 1000 Soil 74.3 720 1000 Sediment 10.5 3.24e+003 0 Persistence Time: 785 hr
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