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3-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-8-ethoxy-2H-chromen-2-one
CCOc1cccc2c1oc(=O)c(c2)C(=O)N3CCN(CC3)c4cc(ccc4C)Cl
InChI=1S/C23H23ClN2O4/c1-3-29-20-6-4-5-16-13-18(23(28)30-21(16)20)22(27)26-11-9-25(10-12-26)19-14-17(24)8-7-15(19)2/h4-8,13-14H,3,9-12H2,1-2H3
IHHKHNMWFPJJQV-UHFFFAOYSA-N
CSID:1255171, http://www.chemspider.com/Chemical-Structure.1255171.html (accessed 05:51, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.61 (Adapted Stein & Brown method) Melting Pt (deg C): 250.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-013 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 1.353 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.230E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -14.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7275 Biowin2 (Non-Linear Model) : 0.9092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7474 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2215 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2547 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4106 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): 2.96E-008 Pa (2.22E-010 mm Hg) Log Koa (Koawin est ): 17.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 101 Octanol/air (Koa) model: 2.3E+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 = 203.9733 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.915E+004 Log Koc: 4.282 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 = 2.174 (BCF = 149.2) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.641E+012 hours (3.6E+011 days) Half-Life from Model Lake : 9.426E+013 hours (3.928E+012 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 1.65e-006 1.15 1000 Water 4.38 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.904 3.89e+004 0 Persistence Time: 7.86e+003 hr
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