5-[(4-Chlorophenyl)sulfonyl]-4-[(4-methylphenyl)sulfonyl]-3-phenyl-1,2-oxazole
Clc1ccc(cc1)S(=O)(=O)c3onc(c2ccccc2)c3S(=O)(=O)c4ccc(cc4)C CopyCopied
InChI=1S/C22H16ClNO5S2/c1-15-7-11-18(12-8-15)30(25,26)21-20(16-5-3-2-4-6-16)24-29-22(21)31(27,28)19-13-9-17(23)10-14-19/h2-14H,1H3 CopyCopied
RBUXUHKLPORRPF-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.02 (Adapted Stein & Brown method) Melting Pt (deg C): 274.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-014 (Modified Grain method) Subcooled liquid VP: 1E-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): 0.1841 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00093748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.62E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.030E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -12.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5223 Biowin2 (Non-Linear Model) : 0.0335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8924 (months ) Biowin4 (Primary Survey Model) : 2.9350 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5434 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9604 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): 1.33E-009 Pa (1E-011 mm Hg) Log Koa (Koawin est ): 16.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+003 Octanol/air (Koa) model: 1.98E+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 = 14.0049 E-12 cm3/molecule-sec Half-Life = 0.764 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.165 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 : 2.851E+006 Log Koc: 6.455 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 = 2.687 (BCF = 486.1) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 7.62E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.673E+011 hours (6.97E+009 days) Half-Life from Model Lake : 1.825E+012 hours (7.603E+010 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.00567 18.3 1000 Water 7.94 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.21 1.3e+004 0 Persistence Time: 3.02e+003 hr
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