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1-(2,3-Dibromo-4,5-dihydroxybenzyl)-5-oxoproline
C1CC(=O)N(C1C(=O)O)CC2=CC(=C(C(=C2Br)Br)O)O
InChI=1S/C12H11Br2NO5/c13-9-5(3-7(16)11(18)10(9)14)4-15-6(12(19)20)1-2-8(15)17/h3,6,16,18H,1-2,4H2,(H,19,20)
HBQXJYDRHBZVJG-UHFFFAOYSA-N
CSID:9513744, http://www.chemspider.com/Chemical-Structure.9513744.html (accessed 01:51, Jul 2, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.67 (Adapted Stein & Brown method) Melting Pt (deg C): 228.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-013 (Modified Grain method) Subcooled liquid VP: 5.89E-011 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): 192.3 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1049e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.080E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -19.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8466 Biowin2 (Non-Linear Model) : 0.2682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4464 (weeks-months) Biowin4 (Primary Survey Model) : 3.6210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2695 Biowin6 (MITI Non-Linear Model): 0.0501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3131 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): 7.85E-009 Pa (5.89E-011 mm Hg) Log Koa (Koawin est ): 21.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 382 Octanol/air (Koa) model: 9.68E+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 = 38.0307 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.375 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 589.5 Log Koc: 2.771 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 = 0.500 (BCF = 3.162) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 6.5E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.822E+018 hours (7.59E+016 days) Half-Life from Model Lake : 1.987E+019 hours (8.28E+017 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 1.41e-010 6.75 1000 Water 22.7 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 1.43e+003 hr
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