[1-(4-Chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetic acid
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)O)CC(=O)O
InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)
KMLNWQPYFBIALN-UHFFFAOYSA-N
CSID:140385, http://www.chemspider.com/Chemical-Structure.140385.html (accessed 05:56, Mar 29, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.68 (Adapted Stein & Brown method) Melting Pt (deg C): 224.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-012 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 47.21 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.51E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.867E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -14.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6993 Biowin2 (Non-Linear Model) : 0.2346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5042 (weeks-months) Biowin4 (Primary Survey Model) : 3.4746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0157 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4603 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): 9.31E-008 Pa (6.98E-010 mm Hg) Log Koa (Koawin est ): 18.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.2 Octanol/air (Koa) model: 5.09E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.7469 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5286 Log Koc: 3.723 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: 3.67 (estimated) Volatilization from Water: Henry LC: 5.51E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.97E+013 hours (8.209E+011 days) Half-Life from Model Lake : 2.149E+014 hours (8.955E+012 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 7.62e-007 1.27 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.23 8.1e+003 0 Persistence Time: 1.86e+003 hr
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