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5-Bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CCc1ccc(cc1)C(=O)CC2(c3cc(ccc3NC2=O)Br)O
InChI=1S/C18H16BrNO3/c1-2-11-3-5-12(6-4-11)16(21)10-18(23)14-9-13(19)7-8-15(14)20-17(18)22/h3-9,23H,2,10H2,1H3,(H,20,22)
GJPIMDMPTIFTMI-UHFFFAOYSA-N
CSID:2163934, http://www.chemspider.com/Chemical-Structure.2163934.html (accessed 21:08, Jul 1, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.46 (Adapted Stein & Brown method) Melting Pt (deg C): 226.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 116.6 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4955.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.250E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -11.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6109 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0374 (months ) Biowin4 (Primary Survey Model) : 3.3044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0531 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8765 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): 2.89E-009 Pa (2.17E-011 mm Hg) Log Koa (Koawin est ): 13.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+003 Octanol/air (Koa) model: 2.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2665 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.288400 E-17 cm3/molecule-sec Half-Life = 3.974 Days (at 7E11 mol/cm3) Half-Life = 95.367 Hrs 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 : 330.1 Log Koc: 2.519 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 = -0.117 (BCF = 0.7635) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 1.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.866E+009 hours (3.277E+008 days) Half-Life from Model Lake : 8.581E+010 hours (3.575E+009 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.0405 2.57 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0969 1.3e+004 0 Persistence Time: 1.4e+003 hr
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