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6-Bromo-3-(6-bromoimidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one
Brc1cn2cc(nc2cc1)C\3=C\c4c(OC/3=O)ccc(Br)c4
InChI=1S/C16H8Br2N2O2/c17-10-1-3-14-9(5-10)6-12(16(21)22-14)13-8-20-7-11(18)2-4-15(20)19-13/h1-8H
IMRMZTVHWUTXPB-UHFFFAOYSA-N
CSID:9815099, http://www.chemspider.com/Chemical-Structure.9815099.html (accessed 19:55, Apr 29, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.41 (Adapted Stein & Brown method) Melting Pt (deg C): 232.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-011 (Modified Grain method) Subcooled liquid VP: 2.15E-009 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): 0.1742 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.934E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -11.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5011 Biowin2 (Non-Linear Model) : 0.0969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1391 (months ) Biowin4 (Primary Survey Model) : 3.1636 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2035 Biowin6 (MITI Non-Linear Model): 0.0362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2664 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): 2.87E-007 Pa (2.15E-009 mm Hg) Log Koa (Koawin est ): 15.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.5 Octanol/air (Koa) model: 1.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.6391 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.812 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9645 Log Koc: 3.984 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 = 3.015 (BCF = 1035) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 2.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.797E+009 hours (2.415E+008 days) Half-Life from Model Lake : 6.324E+010 hours (2.635E+009 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.00053 0.914 1000 Water 6.89 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 14.1 1.3e+004 0 Persistence Time: 3.26e+003 hr
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