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2-[(4-Chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl 4-oxo-4H-chromene-2-carboxylate
Cc1cc(c(cc1Cl)OC)NC(=O)COC(=O)c2cc(=O)c3ccccc3o2
InChI=1S/C20H16ClNO6/c1-11-7-14(17(26-2)8-13(11)21)22-19(24)10-27-20(25)18-9-15(23)12-5-3-4-6-16(12)28-18/h3-9H,10H2,1-2H3,(H,22,24)
KYIDGHGKNYETQR-UHFFFAOYSA-N
CSID:1804866, http://www.chemspider.com/Chemical-Structure.1804866.html (accessed 06:56, Jun 3, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.02 (Adapted Stein & Brown method) Melting Pt (deg C): 245.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-012 (Modified Grain method) Subcooled liquid VP: 4.18E-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): 11.72 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.579E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -13.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0835 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9771 (months ) Biowin4 (Primary Survey Model) : 3.6006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6483 Biowin6 (MITI Non-Linear Model): 0.2735 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0695 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): 5.57E-008 Pa (4.18E-010 mm Hg) Log Koa (Koawin est ): 16.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.8 Octanol/air (Koa) model: 1.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.0352 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.053 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 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 : 203.7 Log Koc: 2.309 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.804E-003 L/mol-sec Kb Half-Life at pH 8: 4.572 years Kb Half-Life at pH 7: 45.718 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.629 (BCF = 4.26) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.79E+012 hours (1.996E+011 days) Half-Life from Model Lake : 5.226E+013 hours (2.177E+012 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 4.53e-006 5.11 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 2.59e+003 hr
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