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2-(3-Chloro-4-fluorophenyl)-6-[4-(4-pyridinyl)-1-piperazinyl]pyrazine
c1cc(c(cc1c2cncc(n2)N3CCN(CC3)c4ccncc4)Cl)F
InChI=1S/C19H17ClFN5/c20-16-11-14(1-2-17(16)21)18-12-23-13-19(24-18)26-9-7-25(8-10-26)15-3-5-22-6-4-15/h1-6,11-13H,7-10H2
PZSPSMJSXQYPGO-UHFFFAOYSA-N
CSID:4983144, http://www.chemspider.com/Chemical-Structure.4983144.html (accessed 06:50, Apr 29, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.29 (Adapted Stein & Brown method) Melting Pt (deg C): 204.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.07E-010 (Modified Grain method) Subcooled liquid VP: 7.24E-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): 1.447 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.803 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.050E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -12.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9860 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0446 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5675 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4148 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4138 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): 9.65E-006 Pa (7.24E-008 mm Hg) Log Koa (Koawin est ): 17.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.311 Octanol/air (Koa) model: 2.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.1093 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.378E+005 Log Koc: 5.139 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 = 2.466 (BCF = 292.4) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 2.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.109E+011 hours (1.712E+010 days) Half-Life from Model Lake : 4.483E+012 hours (1.868E+011 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 7.99e-008 2.95 1000 Water 3.94 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.26 3.89e+004 0 Persistence Time: 8.21e+003 hr
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