N-(5-Chloro-2,4-dimethoxyphenyl)-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
Cc1c2ccc(cc2oc(=O)c1CC(=O)Nc3cc(c(cc3OC)OC)Cl)O
InChI=1S/C20H18ClNO6/c1-10-12-5-4-11(23)6-16(12)28-20(25)13(10)7-19(24)22-15-8-14(21)17(26-2)9-18(15)27-3/h4-6,8-9,23H,7H2,1-3H3,(H,22,24)
AARUESWQCNSIMO-UHFFFAOYSA-N
CSID:4853311, http://www.chemspider.com/Chemical-Structure.4853311.html (accessed 22:25, Apr 19, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.18 (Adapted Stein & Brown method) Melting Pt (deg C): 265.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-015 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 61.68 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.263E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -16.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1368 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1263 (months ) Biowin4 (Primary Survey Model) : 3.7281 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5337 Biowin6 (MITI Non-Linear Model): 0.1422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2153 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): 3.48E-010 Pa (2.61E-012 mm Hg) Log Koa (Koawin est ): 19.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+003 Octanol/air (Koa) model: 6.79E+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 = 109.6730 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 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 : 3384 Log Koc: 3.529 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 = 1.331 (BCF = 21.42) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 3.86E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.048E+015 hours (1.27E+014 days) Half-Life from Model Lake : 3.325E+016 hours (1.385E+015 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 1.33e-006 0.274 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.48e+003 hr
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