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4-Ethyl-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzenesulfonamide
CCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3cn4cccc(c4n3)C
InChI=1S/C22H21N3O2S/c1-3-17-6-12-20(13-7-17)28(26,27)24-19-10-8-18(9-11-19)21-15-25-14-4-5-16(2)22(25)23-21/h4-15,24H,3H2,1-2H3
VTVLGAXQQYVCHE-UHFFFAOYSA-N
CSID:996211, http://www.chemspider.com/Chemical-Structure.996211.html (accessed 03:49, Jul 22, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.30 (Adapted Stein & Brown method) Melting Pt (deg C): 263.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-013 (Modified Grain method) Subcooled liquid VP: 4.48E-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): 0.04252 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -11.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6705 Biowin2 (Non-Linear Model) : 0.1984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1843 (months ) Biowin4 (Primary Survey Model) : 3.1459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3678 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8822 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): 5.97E-009 Pa (4.48E-011 mm Hg) Log Koa (Koawin est ): 17.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 502 Octanol/air (Koa) model: 2.79E+004 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 = 104.4930 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.228 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 : 1.373E+005 Log Koc: 5.138 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 = 3.727 (BCF = 5335) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 1.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.574E+009 hours (3.989E+008 days) Half-Life from Model Lake : 1.044E+011 hours (4.352E+009 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 0.00879 2.46 1000 Water 3.35 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 45.1 1.3e+004 0 Persistence Time: 4.3e+003 hr
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