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- Double-bond stereo
4-[(1E)-3-Oxo-3-phenyl-1-propen-1-yl]phenyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
O=C(c1ccccc1)\C=C\c4ccc(OC(=O)c2c3cc(OCC)ccc3oc2C)cc4
InChI=1S/C27H22O5/c1-3-30-22-14-16-25-23(17-22)26(18(2)31-25)27(29)32-21-12-9-19(10-13-21)11-15-24(28)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3/b15-11+
HYKIWEXHNGXGEY-RVDMUPIBSA-N
CSID:4816245, http://www.chemspider.com/Chemical-Structure.4816245.html (accessed 19:42, Apr 29, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.23 (Adapted Stein & Brown method) Melting Pt (deg C): 236.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-012 (Modified Grain method) Subcooled liquid VP: 1.35E-009 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): 0.007541 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076921 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 : 4.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.261E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -9.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0402 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2635 (weeks-months) Biowin4 (Primary Survey Model) : 3.4527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3024 Biowin6 (MITI Non-Linear Model): 0.0507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7053 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 16.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 3.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.4698 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 160.1298 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.815 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.802 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 : 4.895E+005 Log Koc: 5.690 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 = 3.368 (BCF = 2335) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 4.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.595E+008 hours (1.081E+007 days) Half-Life from Model Lake : 2.83E+009 hours (1.179E+008 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 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 0.0102 1.53 1000 Water 2.59 900 1000 Soil 39.2 1.8e+003 1000 Sediment 58.2 8.1e+003 0 Persistence Time: 3.28e+003 hr
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