3-Phenyl-5-(1-{[4-(trifluoromethyl)phenyl]sulfonyl}-1H-pyrazol-5-yl)-1,2-oxazole
c1ccc(cc1)c2cc(on2)c3ccnn3S(=O)(=O)c4ccc(cc4)C(F)(F)F
InChI=1S/C19H12F3N3O3S/c20-19(21,22)14-6-8-15(9-7-14)29(26,27)25-17(10-11-23-25)18-12-16(24-28-18)13-4-2-1-3-5-13/h1-12H
YSODBGVVHNZWJP-UHFFFAOYSA-N
CSID:2027105, http://www.chemspider.com/Chemical-Structure.2027105.html (accessed 16:20, Apr 19, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.16 (Adapted Stein & Brown method) Melting Pt (deg C): 228.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-011 (Modified Grain method) Subcooled liquid VP: 3.71E-009 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): 0.7529 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.774E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -10.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1556 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7814 (months ) Biowin4 (Primary Survey Model) : 2.9732 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3848 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0909 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): 4.95E-007 Pa (3.71E-009 mm Hg) Log Koa (Koawin est ): 14.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06 Octanol/air (Koa) model: 130 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.4757 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.373 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.195E+006 Log Koc: 6.077 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 = 2.446 (BCF = 279) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 5.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.115E+009 hours (8.811E+007 days) Half-Life from Model Lake : 2.307E+010 hours (9.612E+008 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.000936 2.75 1000 Water 8.43 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.15 1.3e+004 0 Persistence Time: 2.92e+003 hr
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