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2-(2-Furyl)-6-methyl-4-oxo-4H-chromen-3-yl 2-thiophenecarboxylate
Cc1ccc2c(c1)c(=O)c(c(o2)c3ccco3)OC(=O)c4cccs4
InChI=1S/C19H12O5S/c1-11-6-7-13-12(10-11)16(20)18(17(23-13)14-4-2-8-22-14)24-19(21)15-5-3-9-25-15/h2-10H,1H3
FEWMQPACMJXHFX-UHFFFAOYSA-N
CSID:1334836, http://www.chemspider.com/Chemical-Structure.1334836.html (accessed 05:12, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.96 (Adapted Stein & Brown method) Melting Pt (deg C): 202.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-009 (Modified Grain method) Subcooled liquid VP: 9.86E-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): 1.282 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.774E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -7.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9474 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4053 (weeks-months) Biowin4 (Primary Survey Model) : 3.5547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4360 Biowin6 (MITI Non-Linear Model): 0.1603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4366 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): 1.31E-005 Pa (9.86E-008 mm Hg) Log Koa (Koawin est ): 11.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.228 Octanol/air (Koa) model: 0.209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.944 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.4301 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.173 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7481 Log Koc: 3.874 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.898E-002 L/mol-sec Kb Half-Life at pH 8: 163.788 days Kb Half-Life at pH 7: 4.484 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.769 (BCF = 58.73) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 5.72E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.921E+006 hours (8.006E+004 days) Half-Life from Model Lake : 2.096E+007 hours (8.734E+005 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.0249 1.24 1000 Water 13.2 900 1000 Soil 80.5 1.8e+003 1000 Sediment 6.28 8.1e+003 0 Persistence Time: 1.44e+003 hr
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