Try beta.chemspider
5-(3-Fluoro-4-methylphenyl)-N-{4-[(3-methyl-1-piperidinyl)sulfonyl]phenyl}-1,2-oxazole-3-carboxamide
Cc1ccc(cc1F)c2cc(no2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC(C4)C
InChI=1S/C23H24FN3O4S/c1-15-4-3-11-27(14-15)32(29,30)19-9-7-18(8-10-19)25-23(28)21-13-22(31-26-21)17-6-5-16(2)20(24)12-17/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,25,28)
OSOKWOLHZGLLMK-UHFFFAOYSA-N
CSID:12262582, http://www.chemspider.com/Chemical-Structure.12262582.html (accessed 18:17, May 17, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.49 (Adapted Stein & Brown method) Melting Pt (deg C): 278.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-015 (Modified Grain method) Subcooled liquid VP: 6.01E-012 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): 0.02166 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.638E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -13.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0154 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6521 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3380 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3060 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3872 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): 8.01E-010 Pa (6.01E-012 mm Hg) Log Koa (Koawin est ): 19.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+003 Octanol/air (Koa) model: 3.72E+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 = 40.1980 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.193 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 : 3.97E+005 Log Koc: 5.599 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 = 3.619 (BCF = 4157) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 6.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.903E+012 hours (7.93E+010 days) Half-Life from Model Lake : 2.076E+013 hours (8.651E+011 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.000227 6.39 1000 Water 1.77 4.32e+003 1000 Soil 68.2 8.64e+003 1000 Sediment 30 3.89e+004 0 Persistence Time: 1.15e+004 hr
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