1-{1-[(4-Methylphenyl)sulfonyl]-1H-indol-3-yl}ethanone
Cc1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)C(=O)C
InChI=1S/C17H15NO3S/c1-12-7-9-14(10-8-12)22(20,21)18-11-16(13(2)19)15-5-3-4-6-17(15)18/h3-11H,1-2H3
DNDMNPLPNYMHGJ-UHFFFAOYSA-N
CSID:317630, http://www.chemspider.com/Chemical-Structure.317630.html (accessed 13:14, Jun 6, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.92 (Adapted Stein & Brown method) Melting Pt (deg C): 199.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-009 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 8.692 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.582E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -10.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6599 Biowin2 (Non-Linear Model) : 0.2113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4093 (weeks-months) Biowin4 (Primary Survey Model) : 3.3049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0134 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8660 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): 1.87E-005 Pa (1.4E-007 mm Hg) Log Koa (Koawin est ): 14.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.161 Octanol/air (Koa) model: 47.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.853 Mackay model : 0.928 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.7113 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.906 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.024E+004 Log Koc: 4.010 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 = 1.229 (BCF = 16.96) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 5.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.048E+009 hours (8.535E+007 days) Half-Life from Model Lake : 2.235E+010 hours (9.31E+008 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 3.5e-005 1.81 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.05 8.1e+003 0 Persistence Time: 1.85e+003 hr
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