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- Double-bond stereo
Methyl 2-(4-acetoxy-2-hydroxyphenyl)-6-methoxy-5-[(1E)-3-methoxy-3-oxo-1-propen-1-yl]-1-benzofuran-3-carboxylate
O=C(Oc3ccc(c2oc1cc(OC)c(cc1c2C(=O)OC)\C=C\C(=O)OC)c(O)c3)C
InChI=1S/C23H20O9/c1-12(24)31-14-6-7-15(17(25)10-14)22-21(23(27)30-4)16-9-13(5-8-20(26)29-3)18(28-2)11-19(16)32-22/h5-11,25H,1-4H3/b8-5+
YHONDESIGLUGGG-VMPITWQZSA-N
CSID:8270301, http://www.chemspider.com/Chemical-Structure.8270301.html (accessed 09:11, May 13, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.11 (Adapted Stein & Brown method) Melting Pt (deg C): 236.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-013 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 4.512 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.528E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -15.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3081 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6448 (weeks-months) Biowin4 (Primary Survey Model) : 4.0160 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7477 Biowin6 (MITI Non-Linear Model): 0.4247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6679 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): 1.72E-008 Pa (1.29E-010 mm Hg) Log Koa (Koawin est ): 18.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 174 Octanol/air (Koa) model: 2.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.9073 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.5674 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.647 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.593 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.076E+005 Log Koc: 5.488 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.897E+000 L/mol-sec Kb Half-Life at pH 8: 4.230 days Kb Half-Life at pH 7: 42.298 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.149 (BCF = 140.8) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.48E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.302E+013 hours (3.459E+012 days) Half-Life from Model Lake : 9.057E+014 hours (3.774E+013 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 1.18e-006 2.93 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 1.86e+003 hr
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