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Ethyl 4,5-dimethyl-2-{[(1-oxo-3-phenyl-3,4-dihydro-1H-isochromen-6-yl)carbonyl]amino}-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)c2ccc3c(c2)CC(OC3=O)c4ccccc4)C)C
InChI=1S/C25H23NO5S/c1-4-30-25(29)21-14(2)15(3)32-23(21)26-22(27)17-10-11-19-18(12-17)13-20(31-24(19)28)16-8-6-5-7-9-16/h5-12,20H,4,13H2,1-3H3,(H,26,27)
CYWFTJOUFOPMEB-UHFFFAOYSA-N
CSID:4095617, http://www.chemspider.com/Chemical-Structure.4095617.html (accessed 18:47, Jul 6, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.88 (Adapted Stein & Brown method) Melting Pt (deg C): 284.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-015 (Modified Grain method) Subcooled liquid VP: 2.66E-012 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): 0.2829 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.339E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -13.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3295 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3043 (weeks-months) Biowin4 (Primary Survey Model) : 3.7304 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3913 Biowin6 (MITI Non-Linear Model): 0.0813 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7517 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): 3.55E-010 Pa (2.66E-012 mm Hg) Log Koa (Koawin est ): 17.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+003 Octanol/air (Koa) model: 1.12E+005 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 = 282.7629 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.235 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs 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 : 2.401E+004 Log Koc: 4.380 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 = 2.658 (BCF = 455.2) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 1.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+012 hours (4.205E+010 days) Half-Life from Model Lake : 1.101E+013 hours (4.587E+011 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.00503 0.853 1000 Water 11.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 6.06 8.1e+003 0 Persistence Time: 1.77e+003 hr
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