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N-[3-(1H-Indol-4-yl)-5-(2-methoxyisonicotinoyl)phenyl]methanesulfonamide
COc1cc(ccn1)C(=O)c2cc(cc(c2)NS(=O)(=O)C)c3cccc4c3cc[nH]4
InChI=1S/C22H19N3O4S/c1-29-21-13-14(6-8-24-21)22(26)16-10-15(11-17(12-16)25-30(2,27)28)18-4-3-5-20-19(18)7-9-23-20/h3-13,23,25H,1-2H3
YUVDELGTFILMBB-UHFFFAOYSA-N
CSID:13078763, http://www.chemspider.com/Chemical-Structure.13078763.html (accessed 20:48, Apr 26, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.53 (Adapted Stein & Brown method) Melting Pt (deg C): 273.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-014 (Modified Grain method) Subcooled liquid VP: 1.17E-011 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): 2.24 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.298E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -15.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5311 Biowin2 (Non-Linear Model) : 0.0563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9730 (months ) Biowin4 (Primary Survey Model) : 3.2758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1710 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0544 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): 1.56E-009 Pa (1.17E-011 mm Hg) Log Koa (Koawin est ): 19.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+003 Octanol/air (Koa) model: 5.3E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.8467 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.771E+004 Log Koc: 4.679 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 = 1.167 (BCF = 14.68) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 3.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.205E+014 hours (1.336E+013 days) Half-Life from Model Lake : 3.497E+015 hours (1.457E+014 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 2.64e-006 1.09 1000 Water 9.16 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.83 1.3e+004 0 Persistence Time: 2.83e+003 hr
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