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4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-thiophenecarboxylate
CCc1cc(=O)oc2c1c(cc(c2)C)OC(=O)c3cccs3
InChI=1S/C17H14O4S/c1-3-11-9-15(18)20-12-7-10(2)8-13(16(11)12)21-17(19)14-5-4-6-22-14/h4-9H,3H2,1-2H3
WFZUTXLCNNAIRT-UHFFFAOYSA-N
CSID:954366, http://www.chemspider.com/Chemical-Structure.954366.html (accessed 14:13, May 21, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.19 (Adapted Stein & Brown method) Melting Pt (deg C): 181.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-009 (Modified Grain method) Subcooled liquid VP: 3.87E-007 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): 12.5 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.981E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -4.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9462 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7849 (weeks ) Biowin4 (Primary Survey Model) : 3.8521 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5579 Biowin6 (MITI Non-Linear Model): 0.3224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5398 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.16E-005 Pa (3.87E-007 mm Hg) Log Koa (Koawin est ): 7.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0581 Octanol/air (Koa) model: 9.46E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.677 Mackay model : 0.823 Octanol/air (Koa) model: 0.000756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.0337 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.730 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.530000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.612 Hrs Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2594 Log Koc: 3.414 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.922 (BCF = 83.58) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.63E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 638.7 hours (26.61 days) Half-Life from Model Lake : 7116 hours (296.5 days) Removal In Wastewater Treatment: Total removal: 11.22 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.072 0.718 1000 Water 24.4 360 1000 Soil 74.6 720 1000 Sediment 0.904 3.24e+003 0 Persistence Time: 468 hr
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