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2-(Methyl{2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}amino)-2-oxoethyl 5-bromo-2-hydroxybenzoate
Brc1cc(C(=O)OCC(=O)N(CC(=O)NC(C)(C)C)C)c(O)cc1
InChI=1S/C16H21BrN2O5/c1-16(2,3)18-13(21)8-19(4)14(22)9-24-15(23)11-7-10(17)5-6-12(11)20/h5-7,20H,8-9H2,1-4H3,(H,18,21)
BETFBRMFFZCXMR-UHFFFAOYSA-N
CSID:7519578, http://www.chemspider.com/Chemical-Structure.7519578.html (accessed 23:30, May 21, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.61 (Adapted Stein & Brown method) Melting Pt (deg C): 228.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-012 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 20.76 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.511E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -11.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9725 Biowin2 (Non-Linear Model) : 0.9864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0525 (months ) Biowin4 (Primary Survey Model) : 3.6414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5391 Biowin6 (MITI Non-Linear Model): 0.2398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9339 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): 5.27E-008 Pa (3.95E-010 mm Hg) Log Koa (Koawin est ): 14.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57 Octanol/air (Koa) model: 42 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 = 28.7802 E-12 cm3/molecule-sec Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.460 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 : 1459 Log Koc: 3.164 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.554E-001 L/mol-sec Kb Half-Life at pH 8: 14.444 days Kb Half-Life at pH 7: 144.438 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.771 (BCF = 59.07) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 2.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.055E+009 hours (2.106E+008 days) Half-Life from Model Lake : 5.515E+010 hours (2.298E+009 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.0038 8.92 1000 Water 9.98 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.415 1.3e+004 0 Persistence Time: 2.72e+003 hr
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