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N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-2-naphthalenesulfonamide
CC(C)N(Cc1nc(no1)c2ccc(cc2)Cl)S(=O)(=O)c3ccc4ccccc4c3
InChI=1S/C22H20ClN3O3S/c1-15(2)26(14-21-24-22(25-29-21)17-7-10-19(23)11-8-17)30(27,28)20-12-9-16-5-3-4-6-18(16)13-20/h3-13,15H,14H2,1-2H3
HPXGJHRSFHSXQL-UHFFFAOYSA-N
CSID:1090369, http://www.chemspider.com/Chemical-Structure.1090369.html (accessed 00:31, Jul 7, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.10 (Adapted Stein & Brown method) Melting Pt (deg C): 250.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-013 (Modified Grain method) Subcooled liquid VP: 2.16E-010 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): 0.094 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.646E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -9.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3547 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0160 (months ) Biowin4 (Primary Survey Model) : 3.0448 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6116 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9482 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): 2.88E-008 Pa (2.16E-010 mm Hg) Log Koa (Koawin est ): 14.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 104 Octanol/air (Koa) model: 81.8 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 = 36.6698 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.500 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 : 1.366E+006 Log Koc: 6.136 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 = 3.133 (BCF = 1358) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 7.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.756E+008 hours (7.316E+006 days) Half-Life from Model Lake : 1.915E+009 hours (7.981E+007 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.065 7 1000 Water 7.56 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 22.1 1.3e+004 0 Persistence Time: 2.72e+003 hr
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