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- Double-bond stereo
Ethyl 4-{5-[(1E)-3-(4-methoxyphenyl)-3-oxo-1-propen-1-yl]-2-furyl}benzoate
CCOC(=O)c1ccc(cc1)c2ccc(o2)/C=C/C(=O)c3ccc(cc3)OC
InChI=1S/C23H20O5/c1-3-27-23(25)18-6-4-17(5-7-18)22-15-13-20(28-22)12-14-21(24)16-8-10-19(26-2)11-9-16/h4-15H,3H2,1-2H3/b14-12+
PDMKCMOMDFDYDT-WYMLVPIESA-N
CSID:4839415, http://www.chemspider.com/Chemical-Structure.4839415.html (accessed 10:20, Apr 28, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.42 (Adapted Stein & Brown method) Melting Pt (deg C): 206.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-010 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 0.1556 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38322 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 : 8.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.451E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -9.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8813 Biowin2 (Non-Linear Model) : 0.9718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4270 (weeks-months) Biowin4 (Primary Survey Model) : 3.5885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3938 Biowin6 (MITI Non-Linear Model): 0.1180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4404 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): 5.07E-006 Pa (3.8E-008 mm Hg) Log Koa (Koawin est ): 14.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.592 Octanol/air (Koa) model: 106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.0769 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 111.7369 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.177 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.149 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.524E+004 Log Koc: 4.655 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.597E-002 L/mol-sec Kb Half-Life at pH 8: 222.988 days Kb Half-Life at pH 7: 6.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.463 (BCF = 290.2) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 8.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.265E+008 hours (5.271E+006 days) Half-Life from Model Lake : 1.38E+009 hours (5.75E+007 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.00161 2.16 1000 Water 7.17 900 1000 Soil 67.7 1.8e+003 1000 Sediment 25.1 8.1e+003 0 Persistence Time: 2.38e+003 hr
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