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4-(3-Oxo-3-phenyl-1-propen-1-yl)phenyl 3-phenylacrylate
c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=CC(=O)c3ccccc3
InChI=1S/C24H18O3/c25-23(21-9-5-2-6-10-21)17-13-20-11-15-22(16-12-20)27-24(26)18-14-19-7-3-1-4-8-19/h1-18H
AQUDAQATXWUGHF-UHFFFAOYSA-N
CSID:2032535, http://www.chemspider.com/Chemical-Structure.2032535.html (accessed 19:35, May 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.41 (Adapted Stein & Brown method) Melting Pt (deg C): 185.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-009 (Modified Grain method) Subcooled liquid VP: 8.56E-008 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): 0.1959 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.261E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -8.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0160 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5777 (weeks-months) Biowin4 (Primary Survey Model) : 3.5529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2591 Biowin6 (MITI Non-Linear Model): 0.0672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5777 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): 1.14E-005 Pa (8.56E-008 mm Hg) Log Koa (Koawin est ): 13.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.263 Octanol/air (Koa) model: 15.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.905 Mackay model : 0.955 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.9812 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 50.3012 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.853 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.552 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.223E+005 Log Koc: 5.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.190E-001 L/mol-sec Kb Half-Life at pH 8: 67.435 days Kb Half-Life at pH 7: 1.846 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.493 (BCF = 311.5) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 6.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.675E+007 hours (6.98E+005 days) Half-Life from Model Lake : 1.827E+008 hours (7.614E+006 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.00483 3.98 1000 Water 7 900 1000 Soil 66.4 1.8e+003 1000 Sediment 26.6 8.1e+003 0 Persistence Time: 2.4e+003 hr
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