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[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]{2-[4-(2-methyl-2-propanyl)phenoxy]-3-pyridinyl}methanone
Cc1ccc(cc1N2CCN(CC2)C(=O)c3cccnc3Oc4ccc(cc4)C(C)(C)C)Cl
InChI=1S/C27H30ClN3O2/c1-19-7-10-21(28)18-24(19)30-14-16-31(17-15-30)26(32)23-6-5-13-29-25(23)33-22-11-8-20(9-12-22)27(2,3)4/h5-13,18H,14-17H2,1-4H3
LURMWNPTUURFEP-UHFFFAOYSA-N
CSID:858347, http://www.chemspider.com/Chemical-Structure.858347.html (accessed 10:59, Apr 25, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.17 (Adapted Stein & Brown method) Melting Pt (deg C): 246.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-012 (Modified Grain method) Subcooled liquid VP: 3.9E-010 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): 0.02107 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.491E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -12.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1972 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0989 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7668 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1872 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7689 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): 5.2E-008 Pa (3.9E-010 mm Hg) Log Koa (Koawin est ): 18.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.7 Octanol/air (Koa) model: 5.57E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.5607 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.715 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.323E+005 Log Koc: 5.865 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 = 3.593 (BCF = 3913) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.153E+011 hours (1.314E+010 days) Half-Life from Model Lake : 3.44E+012 hours (1.433E+011 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 1.8e-005 1.43 1000 Water 1.84 4.32e+003 1000 Soil 69.2 8.64e+003 1000 Sediment 29 3.89e+004 0 Persistence Time: 1.14e+004 hr
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