4-Chloro-N-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}benzenesulfonamide
c1cc(ccc1NS(=O)(=O)c2ccc(cc2)Cl)n3ccc(n3)C(F)(F)F
InChI=1S/C16H11ClF3N3O2S/c17-11-1-7-14(8-2-11)26(24,25)22-12-3-5-13(6-4-12)23-10-9-15(21-23)16(18,19)20/h1-10,22H
LZVVMPDQVPJPIU-UHFFFAOYSA-N
CSID:2087688, http://www.chemspider.com/Chemical-Structure.2087688.html (accessed 05:35, Mar 29, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.98 (Adapted Stein & Brown method) Melting Pt (deg C): 205.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.63E-010 (Modified Grain method) Subcooled liquid VP: 6.96E-008 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): 0.9997 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.564E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -9.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1466 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5917 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3427 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5205 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): 9.28E-006 Pa (6.96E-008 mm Hg) Log Koa (Koawin est ): 13.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.323 Octanol/air (Koa) model: 18.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0041 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.377 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.761E+004 Log Koc: 4.441 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 = 2.433 (BCF = 271.2) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 3.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.138E+008 hours (1.307E+007 days) Half-Life from Model Lake : 3.423E+009 hours (1.426E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.000114 6.75 1000 Water 3.99 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.06 3.89e+004 0 Persistence Time: 8.16e+003 hr
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