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2-(2-Methylphenoxy)-N-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}acetamide
Cc1ccccc1OCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC(CC3)C
InChI=1S/C21H26N2O4S/c1-16-11-13-23(14-12-16)28(25,26)19-9-7-18(8-10-19)22-21(24)15-27-20-6-4-3-5-17(20)2/h3-10,16H,11-15H2,1-2H3,(H,22,24)
SWHBLTGBHBNTDG-UHFFFAOYSA-N
CSID:873264, http://www.chemspider.com/Chemical-Structure.873264.html (accessed 00:05, Jul 7, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.30 (Adapted Stein & Brown method) Melting Pt (deg C): 251.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-013 (Modified Grain method) Subcooled liquid VP: 1.89E-010 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): 0.1899 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.785E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -11.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9527 Biowin2 (Non-Linear Model) : 0.9432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1225 (months ) Biowin4 (Primary Survey Model) : 3.4810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0849 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1832 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): 2.52E-008 Pa (1.89E-010 mm Hg) Log Koa (Koawin est ): 16.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 119 Octanol/air (Koa) model: 4.52E+003 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 = 60.7210 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.114 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 : 2.221E+004 Log Koc: 4.346 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 = 3.080 (BCF = 1201) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+010 hours (4.532E+008 days) Half-Life from Model Lake : 1.186E+011 hours (4.944E+009 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00331 4.23 1000 Water 6.6 1.44e+003 1000 Soil 76.9 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.33e+003 hr
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