7-{[2-(3,5-Dibromo-4-hydroxyphenyl)ethyl]amino}-5,8-quinolinedione
c1cc2c(nc1)C(=O)C(=CC2=O)NCCc3cc(c(c(c3)Br)O)Br
InChI=1S/C17H12Br2N2O3/c18-11-6-9(7-12(19)16(11)23)3-5-20-13-8-14(22)10-2-1-4-21-15(10)17(13)24/h1-2,4,6-8,20,23H,3,5H2
OHPHDPYJEHZGDE-UHFFFAOYSA-N
CSID:338129, http://www.chemspider.com/Chemical-Structure.338129.html (accessed 06:57, Mar 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.03 (Adapted Stein & Brown method) Melting Pt (deg C): 229.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-012 (Modified Grain method) Subcooled liquid VP: 3.61E-010 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): 50.9 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.688E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -17.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4950 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6749 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8397 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0412 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3049 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): 4.81E-008 Pa (3.61E-010 mm Hg) Log Koa (Koawin est ): 21.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.3 Octanol/air (Koa) model: 5.07E+008 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 = 82.8239 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.550 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 9506 Log Koc: 3.978 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 = 0.802 (BCF = 6.339) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 4.3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.895E+016 hours (1.206E+015 days) Half-Life from Model Lake : 3.158E+017 hours (1.316E+016 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 2.85e-010 3.04 1000 Water 4.68 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.602 3.89e+004 0 Persistence Time: 7.66e+003 hr
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