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4-Ethoxy-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CCOc1ccc(cc1)S(=O)(=O)NCCc2c([nH]c3c2cc(cc3)F)C
InChI=1S/C19H21FN2O3S/c1-3-25-15-5-7-16(8-6-15)26(23,24)21-11-10-17-13(2)22-19-9-4-14(20)12-18(17)19/h4-9,12,21-22H,3,10-11H2,1-2H3
UQIWFXUFOJDVNE-UHFFFAOYSA-N
CSID:1060089, http://www.chemspider.com/Chemical-Structure.1060089.html (accessed 03:59, Jul 5, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.73 (Adapted Stein & Brown method) Melting Pt (deg C): 224.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-011 (Modified Grain method) Subcooled liquid VP: 6.47E-009 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): 0.7234 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.259E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -10.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0004 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7525 (months ) Biowin4 (Primary Survey Model) : 3.2581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0527 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1751 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): 8.63E-007 Pa (6.47E-009 mm Hg) Log Koa (Koawin est ): 14.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48 Octanol/air (Koa) model: 95.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.7397 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.556E+005 Log Koc: 5.551 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 = 2.701 (BCF = 502.1) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.885E+008 hours (2.869E+007 days) Half-Life from Model Lake : 7.511E+009 hours (3.129E+008 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.00143 1.15 1000 Water 8.05 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.59 1.3e+004 0 Persistence Time: 2.96e+003 hr
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