N-(3-Fluorophenyl)-2-{4-[(4-fluorophenyl)sulfonyl]-1-piperazinyl}acetamide
c1cc(cc(c1)F)NC(=O)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)F
InChI=1S/C18H19F2N3O3S/c19-14-4-6-17(7-5-14)27(25,26)23-10-8-22(9-11-23)13-18(24)21-16-3-1-2-15(20)12-16/h1-7,12H,8-11,13H2,(H,21,24)
VZEIXGWIPUPYNK-UHFFFAOYSA-N
CSID:4353468, http://www.chemspider.com/Chemical-Structure.4353468.html (accessed 17:04, Apr 19, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.02 (Adapted Stein & Brown method) Melting Pt (deg C): 235.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.29E-012 (Modified Grain method) Subcooled liquid VP: 1.54E-009 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): 115.4 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1532.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.738E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -13.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0558 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2024 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1936 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0242 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): 2.05E-007 Pa (1.54E-009 mm Hg) Log Koa (Koawin est ): 14.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.6 Octanol/air (Koa) model: 223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3261 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.199E+004 Log Koc: 4.342 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 = 0.609 (BCF = 4.066) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 1.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.624E+011 hours (3.593E+010 days) Half-Life from Model Lake : 9.408E+012 hours (3.92E+011 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 7.04e-006 1.95 1000 Water 31.9 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 0.0956 3.89e+004 0 Persistence Time: 2.35e+003 hr
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