1,3-diphenylallyl acetate C17H16O2 structure – Flashcards
Flashcard maker : Pat Coker
| Molecular Formula | C17H16O2 |
| Average mass | 252.308 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 386.0±21.0 °C at 760 mmHg |
| Flash Point | 155.2±20.4 °C |
| Molar Refractivity | 77.7±0.3 cm3 |
| Polarizability | 30.8±0.5 10-24cm3 |
| Surface Tension | 43.2±3.0 dyne/cm |
| Molar Volume | 228.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 386.0±21.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 63.5±3.0 kJ/mol |
| Flash Point: | 155.2±20.4 °C |
| Index of Refraction: | 1.596 |
| Molar Refractivity: | 77.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.14 |
| ACD/LogD (pH 5.5): | 3.94 |
| ACD/BCF (pH 5.5): | 585.99 |
| ACD/KOC (pH 5.5): | 3333.19 |
| ACD/LogD (pH 7.4): | 3.94 |
| ACD/BCF (pH 7.4): | 585.99 |
| ACD/KOC (pH 7.4): | 3333.19 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 30.8±0.5 10-24cm3 |
| Surface Tension: | 43.2±3.0 dyne/cm |
| Molar Volume: | 228.4±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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.42 (Adapted Stein & Brown method) Melting Pt (deg C): 87.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-005 (Modified Grain method) Subcooled liquid VP: 0.000122 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): 3.413 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.986E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -4.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0578 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8258 (weeks ) Biowin4 (Primary Survey Model) : 3.7224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3905 Biowin6 (MITI Non-Linear Model): 0.3161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2965 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): 0.0163 Pa (0.000122 mm Hg) Log Koa (Koawin est ): 8.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000184 Octanol/air (Koa) model: 0.000218 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00662 Mackay model : 0.0145 Octanol/air (Koa) model: 0.0171 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.0053 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 73.6053 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.945 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.744 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.718E+004 Log Koc: 4.235 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec Kb Half-Life at pH 8: 130.161 days Kb Half-Life at pH 7: 3.564 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.751 (BCF = 564.2) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 8.32E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1119 hours (46.64 days) Half-Life from Model Lake : 1.235E+004 hours (514.4 days) Removal In Wastewater Treatment: Total removal: 54.98 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.45 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.183 1.98 1000 Water 22.1 360 1000 Soil 69.6 720 1000 Sediment 8.09 3.24e+003 0 Persistence Time: 501 hr
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