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2-Oxo-2-{[2-(4-sulfamoylphenyl)ethyl]amino}ethyl 5-bromo-2-hydroxybenzoate
c1cc(ccc1CCNC(=O)COC(=O)c2cc(ccc2O)Br)S(=O)(=O)N
InChI=1S/C17H17BrN2O6S/c18-12-3-6-15(21)14(9-12)17(23)26-10-16(22)20-8-7-11-1-4-13(5-2-11)27(19,24)25/h1-6,9,21H,7-8,10H2,(H,20,22)(H2,19,24,25)
JMNGGGGYNSEPHY-UHFFFAOYSA-N
CSID:10904063, http://www.chemspider.com/Chemical-Structure.10904063.html (accessed 14:10, Jul 6, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.58 (Adapted Stein & Brown method) Melting Pt (deg C): 273.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method) Subcooled liquid VP: 8.35E-013 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): 12.88 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 191.14 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 : 3.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.241E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -14.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9743 Biowin2 (Non-Linear Model) : 0.9566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1201 (months ) Biowin4 (Primary Survey Model) : 3.4400 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1537 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2170 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): 1.11E-010 Pa (8.35E-013 mm Hg) Log Koa (Koawin est ): 17.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+004 Octanol/air (Koa) model: 1.83E+005 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 = 16.7435 E-12 cm3/molecule-sec Half-Life = 0.639 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.666 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 : 1.632E+004 Log Koc: 4.213 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 = 1.642 (BCF = 43.82) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 3.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.488E+013 hours (1.453E+012 days) Half-Life from Model Lake : 3.805E+014 hours (1.585E+013 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.00037 15.3 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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