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2-(4-Chloro-3-methylphenoxy)-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}acetamide
Cc1cc(ccc1Cl)OCC(=O)Nc2ccc(cc2)N3CCN(CC3)S(=O)(=O)C
InChI=1S/C20H24ClN3O4S/c1-15-13-18(7-8-19(15)21)28-14-20(25)22-16-3-5-17(6-4-16)23-9-11-24(12-10-23)29(2,26)27/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
PZXORSGSXCLCMW-UHFFFAOYSA-N
CSID:926995, http://www.chemspider.com/Chemical-Structure.926995.html (accessed 13:52, Apr 23, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.31 (Adapted Stein & Brown method) Melting Pt (deg C): 263.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-013 (Modified Grain method) Subcooled liquid VP: 4.47E-011 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): 2.457 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.580E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -14.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5481 Biowin2 (Non-Linear Model) : 0.1265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5828 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9766 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1198 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6043 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): 5.96E-009 Pa (4.47E-011 mm Hg) Log Koa (Koawin est ): 17.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 503 Octanol/air (Koa) model: 6.76E+004 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 = 141.2622 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.909 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 : 1.95E+004 Log Koc: 4.290 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 = 1.878 (BCF = 75.45) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.157E+012 hours (2.565E+011 days) Half-Life from Model Lake : 6.717E+013 hours (2.799E+012 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 1.33e-005 1.82 1000 Water 5.22 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.374 3.89e+004 0 Persistence Time: 7.33e+003 hr
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