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5-Fluoro-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methoxybenzenesulfonamide
Cc1c(c2cc(ccc2[nH]1)F)CCNS(=O)(=O)c3cc(ccc3OC)F
InChI=1S/C18H18F2N2O3S/c1-11-14(15-9-12(19)3-5-16(15)22-11)7-8-21-26(23,24)18-10-13(20)4-6-17(18)25-2/h3-6,9-10,21-22H,7-8H2,1-2H3
FIWKUOZTNNHURA-UHFFFAOYSA-N
CSID:1239079, http://www.chemspider.com/Chemical-Structure.1239079.html (accessed 04:02, Jul 6, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.45 (Adapted Stein & Brown method) Melting Pt (deg C): 217.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-010 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 1.212 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.451E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -10.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8123 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3368 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1047 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1056 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): 1.99E-006 Pa (1.49E-008 mm Hg) Log Koa (Koawin est ): 14.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51 Octanol/air (Koa) model: 55.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.3503 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.188E+005 Log Koc: 5.503 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 = 2.477 (BCF = 299.9) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 1.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.875E+008 hours (3.281E+007 days) Half-Life from Model Lake : 8.591E+009 hours (3.58E+008 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.000204 1.2 1000 Water 3.96 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 2.39 3.89e+004 0 Persistence Time: 8.12e+003 hr
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