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2-{4-[2-Chloro-5-(methylsulfanyl)benzoyl]-1-piperazinyl}-1-(1-pyrrolidinyl)ethanone
O=C(N1CCCC1)CN3CCN(C(=O)c2cc(SC)ccc2Cl)CC3
InChI=1S/C18H24ClN3O2S/c1-25-14-4-5-16(19)15(12-14)18(24)22-10-8-20(9-11-22)13-17(23)21-6-2-3-7-21/h4-5,12H,2-3,6-11,13H2,1H3
RIOUKGPMSLCJIN-UHFFFAOYSA-N
CSID:7406903, http://www.chemspider.com/Chemical-Structure.7406903.html (accessed 06:27, Jun 1, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.57 (Adapted Stein & Brown method) Melting Pt (deg C): 220.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-011 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 202.9 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4392.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.113E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -13.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5983 Biowin2 (Non-Linear Model) : 0.2192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7853 (months ) Biowin4 (Primary Survey Model) : 3.2542 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0172 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0768 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 14.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.7486 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.893 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.465E+004 Log Koc: 4.166 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 = 0.463 (BCF = 2.906) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 1.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.535E+011 hours (3.973E+010 days) Half-Life from Model Lake : 1.04E+013 hours (4.334E+011 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.36e-006 1.79 1000 Water 34.4 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
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