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- Double-bond stereo
4-[(1E)-3-(4-Methylphenyl)-3-oxo-1-propen-1-yl]phenyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
O=C(c1ccc(cc1)C)\C=C\c4ccc(OC(=O)c2c3cc(OCC)ccc3oc2C)cc4
InChI=1S/C28H24O5/c1-4-31-23-14-16-26-24(17-23)27(19(3)32-26)28(30)33-22-12-7-20(8-13-22)9-15-25(29)21-10-5-18(2)6-11-21/h5-17H,4H2,1-3H3/b15-9+
NMWMRACENXHTTJ-OQLLNIDSSA-N
CSID:4816479, http://www.chemspider.com/Chemical-Structure.4816479.html (accessed 13:35, Jun 14, 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) = 6.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.83 (Adapted Stein & Brown method) Melting Pt (deg C): 241.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-012 (Modified Grain method) Subcooled liquid VP: 6.8E-010 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): 0.002099 log Kow used: 6.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.422E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.92 (KowWin est) Log Kaw used: -9.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9601 Biowin2 (Non-Linear Model) : 0.9777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1356 (months ) Biowin4 (Primary Survey Model) : 3.3590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2939 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1998 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): 9.07E-008 Pa (6.8E-010 mm Hg) Log Koa (Koawin est ): 16.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.1 Octanol/air (Koa) model: 9.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.4686 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 163.1286 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.787 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.928E+005 Log Koc: 5.899 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.965E-001 L/mol-sec Kb Half-Life at pH 8: 20.234 days Kb Half-Life at pH 7: 202.340 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.790 (BCF = 6162) log Kow used: 6.92 (estimated) Volatilization from Water: Henry LC: 5.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.391E+008 hours (9.961E+006 days) Half-Life from Model Lake : 2.608E+009 hours (1.087E+008 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.00907 1.51 1000 Water 1.49 1.44e+003 1000 Soil 36 2.88e+003 1000 Sediment 62.5 1.3e+004 0 Persistence Time: 5.07e+003 hr
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