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3-Pyridinyl[4-(2-thienylcarbonyl)-1-piperazinyl]methanone
c1cc(cnc1)C(=O)N2CCN(CC2)C(=O)c3cccs3
InChI=1S/C15H15N3O2S/c19-14(12-3-1-5-16-11-12)17-6-8-18(9-7-17)15(20)13-4-2-10-21-13/h1-5,10-11H,6-9H2
OBJPERSDPVULEI-UHFFFAOYSA-N
CSID:625793, http://www.chemspider.com/Chemical-Structure.625793.html (accessed 21:47, 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) = -0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.28 (Adapted Stein & Brown method) Melting Pt (deg C): 198.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-009 (Modified Grain method) Subcooled liquid VP: 1.63E-007 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): 1211 log Kow used: -0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92182 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.957E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.37 (KowWin est) Log Kaw used: -13.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8698 Biowin2 (Non-Linear Model) : 0.9223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2106 (months ) Biowin4 (Primary Survey Model) : 3.8051 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1718 Biowin6 (MITI Non-Linear Model): 0.0441 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8067 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): 2.17E-005 Pa (1.63E-007 mm Hg) Log Koa (Koawin est ): 13.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.138 Octanol/air (Koa) model: 2.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.833 Mackay model : 0.917 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.8654 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1510 Log Koc: 3.179 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 = 0.500 (BCF = 3.162) log Kow used: -0.37 (estimated) Volatilization from Water: Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.965E+011 hours (4.152E+010 days) Half-Life from Model Lake : 1.087E+013 hours (4.529E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.67e-008 4.44 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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