methyl 2-[7-[2-[(2-chlorophenyl)amino]-2-oxo-ethoxy]-4-methyl-2-oxo-chromen-3-yl]acetate
Cc1c2ccc(cc2oc(=O)c1CC(=O)OC)OCC(=O)Nc3ccccc3Cl
InChI=1S/C21H18ClNO6/c1-12-14-8-7-13(9-18(14)29-21(26)15(12)10-20(25)27-2)28-11-19(24)23-17-6-4-3-5-16(17)22/h3-9H,10-11H2,1-2H3,(H,23,24)
XHCKBSYQWXQGSF-UHFFFAOYSA-N
CSID:1004348, http://www.chemspider.com/Chemical-Structure.1004348.html (accessed 04:09, Dec 9, 2023)
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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.66 (Adapted Stein & Brown method) Melting Pt (deg C): 258.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-013 (Modified Grain method) Subcooled liquid VP: 7.99E-011 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): 84.74 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.446E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -11.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5783 Biowin2 (Non-Linear Model) : 0.9248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2912 (weeks-months) Biowin4 (Primary Survey Model) : 3.7361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4479 Biowin6 (MITI Non-Linear Model): 0.0716 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7571 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): 1.07E-008 Pa (7.99E-011 mm Hg) Log Koa (Koawin est ): 13.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 282 Octanol/air (Koa) model: 5.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.2293 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.368 Min Ozone Reaction: OVERALL Ozone Rate Constant = 38.272499 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.118 Min 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 : 208.2 Log Koc: 2.318 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 = 0.616 (BCF = 4.131) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 5.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.037E+010 hours (8.489E+008 days) Half-Life from Model Lake : 2.223E+011 hours (9.261E+009 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00829 0.414 1000 Water 31.1 900 1000 Soil 68.8 1.8e+003 1000 Sediment 0.0903 8.1e+003 0 Persistence Time: 1.05e+003 hr
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