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3-Chloro-1-[4-(4-fluorophenyl)-1-piperazinyl]-1-propanone
c1cc(ccc1N2CCN(CC2)C(=O)CCCl)F
InChI=1S/C13H16ClFN2O/c14-6-5-13(18)17-9-7-16(8-10-17)12-3-1-11(15)2-4-12/h1-4H,5-10H2
QTWXBWQEFJCDAY-UHFFFAOYSA-N
CSID:4187947, http://www.chemspider.com/Chemical-Structure.4187947.html (accessed 01:42, Jul 4, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.88 (Adapted Stein & Brown method) Melting Pt (deg C): 136.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-006 (Modified Grain method) Subcooled liquid VP: 3.76E-005 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): 250.1 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5167.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.031E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -9.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2978 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7117 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1776 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6311 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): 0.00501 Pa (3.76E-005 mm Hg) Log Koa (Koawin est ): 11.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000598 Octanol/air (Koa) model: 0.0454 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0212 Mackay model : 0.0457 Octanol/air (Koa) model: 0.784 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.8922 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0334 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1465 Log Koc: 3.166 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 = 0.977 (BCF = 9.474) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.817E+007 hours (2.007E+006 days) Half-Life from Model Lake : 5.255E+008 hours (2.189E+007 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 7.88e-005 2.65 1000 Water 18.7 4.32e+003 1000 Soil 81.2 8.64e+003 1000 Sediment 0.097 3.89e+004 0 Persistence Time: 3.54e+003 hr
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