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N-(4-Chloro-2-fluorophenyl)-2-ethyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CCc1ccc(cc1S(=O)(=O)Nc2ccc(cc2F)Cl)c3cc(no3)C
InChI=1S/C18H16ClFN2O3S/c1-3-12-4-5-13(17-8-11(2)21-25-17)9-18(12)26(23,24)22-16-7-6-14(19)10-15(16)20/h4-10,22H,3H2,1-2H3
UVLMCASQYNGVIZ-UHFFFAOYSA-N
CSID:20392239, http://www.chemspider.com/Chemical-Structure.20392239.html (accessed 09:15, Jun 5, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.89 (Adapted Stein & Brown method) Melting Pt (deg C): 216.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-010 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 0.1609 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.779E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -7.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3235 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5634 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9891 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3953 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8073 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): 2.17E-006 Pa (1.63E-008 mm Hg) Log Koa (Koawin est ): 13.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38 Octanol/air (Koa) model: 2.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.5942 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.697 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.054E+005 Log Koc: 5.485 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 = 3.187 (BCF = 1539) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 2.63E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.424E+006 hours (1.843E+005 days) Half-Life from Model Lake : 4.826E+007 hours (2.011E+006 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.015 5.39 1000 Water 3.34 4.32e+003 1000 Soil 78.5 8.64e+003 1000 Sediment 18.1 3.89e+004 0 Persistence Time: 7.73e+003 hr
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