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2-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
Cc1c2cc(c(cc2oc(=O)c1CC(=O)NCCc3ccccc3OC)O)Cl
InChI=1S/C21H20ClNO5/c1-12-14-9-16(22)17(24)11-19(14)28-21(26)15(12)10-20(25)23-8-7-13-5-3-4-6-18(13)27-2/h3-6,9,11,24H,7-8,10H2,1-2H3,(H,23,25)
SZBVZIIVTCYCTM-UHFFFAOYSA-N
CSID:4854040, http://www.chemspider.com/Chemical-Structure.4854040.html (accessed 10:00, Apr 26, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.74 (Adapted Stein & Brown method) Melting Pt (deg C): 264.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-015 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 11.12 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.010E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -15.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0605 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1139 (months ) Biowin4 (Primary Survey Model) : 3.5853 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3459 Biowin6 (MITI Non-Linear Model): 0.0655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5050 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): 3.59E-010 Pa (2.69E-012 mm Hg) Log Koa (Koawin est ): 19.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+003 Octanol/air (Koa) model: 7.14E+006 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 = 87.2988 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.470 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! 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 : 7.27E+004 Log Koc: 4.862 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 = 2.013 (BCF = 102.9) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.222E+014 hours (1.759E+013 days) Half-Life from Model Lake : 4.606E+015 hours (1.919E+014 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 8.08e-006 0.28 1000 Water 9.17 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.83 1.3e+004 0 Persistence Time: 2.83e+003 hr
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