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2-(5-Hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
Cc1cc(c2c(c(c(=O)oc2c1)CC(=O)NCCc3ccc(cc3)OC)C)O
InChI=1S/C22H23NO5/c1-13-10-18(24)21-14(2)17(22(26)28-19(21)11-13)12-20(25)23-9-8-15-4-6-16(27-3)7-5-15/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,23,25)
WWDYCQCQBIKQTE-UHFFFAOYSA-N
CSID:4674197, http://www.chemspider.com/Chemical-Structure.4674197.html (accessed 06:34, May 13, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.64 (Adapted Stein & Brown method) Melting Pt (deg C): 261.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-014 (Modified Grain method) Subcooled liquid VP: 4.28E-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): 17.99 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.097E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -15.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3073 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2908 (weeks-months) Biowin4 (Primary Survey Model) : 3.7116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4419 Biowin6 (MITI Non-Linear Model): 0.1763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4745 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): 5.71E-010 Pa (4.28E-012 mm Hg) Log Koa (Koawin est ): 19.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E+003 Octanol/air (Koa) model: 3.9E+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 = 162.3605 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 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 : 7.122E+004 Log Koc: 4.853 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 = 1.938 (BCF = 86.64) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 4.14E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.762E+014 hours (1.151E+013 days) Half-Life from Model Lake : 3.013E+015 hours (1.255E+014 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 1.14e-005 0.259 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.72 8.1e+003 0 Persistence Time: 1.83e+003 hr
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