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N-(2-Chlorophenyl)-2-fluoro-5-[(4-phenyl-1-piperazinyl)sulfonyl]benzamide
c1ccc(cc1)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)C(=O)Nc4ccccc4Cl)F
InChI=1S/C23H21ClFN3O3S/c24-20-8-4-5-9-22(20)26-23(29)19-16-18(10-11-21(19)25)32(30,31)28-14-12-27(13-15-28)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,26,29)
YRSDDBQKSXAFQG-UHFFFAOYSA-N
CSID:3782646, http://www.chemspider.com/Chemical-Structure.3782646.html (accessed 23:08, Apr 24, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.93 (Adapted Stein & Brown method) Melting Pt (deg C): 279.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-015 (Modified Grain method) Subcooled liquid VP: 5.5E-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): 0.6556 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.051267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.104E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -13.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3375 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2513 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4550 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6160 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): 7.33E-010 Pa (5.5E-012 mm Hg) Log Koa (Koawin est ): 17.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.09E+003 Octanol/air (Koa) model: 1.24E+005 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 = 193.3922 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 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 : 2.605E+005 Log Koc: 5.416 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 = 2.190 (BCF = 154.7) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.686E+012 hours (1.953E+011 days) Half-Life from Model Lake : 5.112E+013 hours (2.13E+012 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.00015 1.33 1000 Water 4.38 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.955 3.89e+004 0 Persistence Time: 7.82e+003 hr
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