2-{[2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
c1ccc2c(c1)CCN2C(=O)CSc3ccccc3C(=O)O
InChI=1S/C17H15NO3S/c19-16(18-10-9-12-5-1-3-7-14(12)18)11-22-15-8-4-2-6-13(15)17(20)21/h1-8H,9-11H2,(H,20,21)
LEBUKXMEKYOCML-UHFFFAOYSA-N
CSID:3036979, http://www.chemspider.com/Chemical-Structure.3036979.html (accessed 20:50, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.75 (Adapted Stein & Brown method) Melting Pt (deg C): 209.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-010 (Modified Grain method) Subcooled liquid VP: 4.18E-008 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): 54.64 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.501E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -12.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0400 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4655 (weeks-months) Biowin4 (Primary Survey Model) : 3.5403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3626 Biowin6 (MITI Non-Linear Model): 0.1561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4455 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): 5.57E-006 Pa (4.18E-008 mm Hg) Log Koa (Koawin est ): 15.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.538 Octanol/air (Koa) model: 1.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.5155 E-12 cm3/molecule-sec Half-Life = 0.362 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.349 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 676.7 Log Koc: 2.830 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: 2.66 (estimated) Volatilization from Water: Henry LC: 2.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.926E+011 hours (1.636E+010 days) Half-Life from Model Lake : 4.283E+012 hours (1.784E+011 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 6.4e-007 8.7 1000 Water 14.7 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.163 8.1e+003 0 Persistence Time: 1.7e+003 hr
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