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5-Bromo-3-[(4-methylphenyl)amino]-2H-indol-2-one
Cc1ccc(cc1)NC2=c3cc(ccc3=NC2=O)Br
InChI=1S/C15H11BrN2O/c1-9-2-5-11(6-3-9)17-14-12-8-10(16)4-7-13(12)18-15(14)19/h2-8H,1H3,(H,17,18,19)
DSKFGKWELDNZPC-UHFFFAOYSA-N
CSID:600816, http://www.chemspider.com/Chemical-Structure.600816.html (accessed 02:37, Jul 27, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.06 (Adapted Stein & Brown method) Melting Pt (deg C): 183.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-008 (Modified Grain method) Subcooled liquid VP: 9.71E-007 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): 1.656 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.384E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -7.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3723 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3218 (weeks-months) Biowin4 (Primary Survey Model) : 3.2515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1935 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0567 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): 0.000129 Pa (9.71E-007 mm Hg) Log Koa (Koawin est ): 11.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0232 Octanol/air (Koa) model: 0.191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.456 Mackay model : 0.65 Octanol/air (Koa) model: 0.938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.0536 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 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): 0.553 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.779E+004 Log Koc: 4.577 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 = 2.709 (BCF = 511.8) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 8.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.224E+006 hours (5.101E+004 days) Half-Life from Model Lake : 1.336E+007 hours (5.565E+005 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0108 2.2 1000 Water 10.9 900 1000 Soil 82.2 1.8e+003 1000 Sediment 6.94 8.1e+003 0 Persistence Time: 1.81e+003 hr
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