4-[(4-Benzyl-1-piperazinyl)methyl]-6-chloro-7-methyl-2H-chromen-2-one
Cc1cc2c(cc1Cl)c(cc(=O)o2)CN3CCN(CC3)Cc4ccccc4
InChI=1S/C22H23ClN2O2/c1-16-11-21-19(13-20(16)23)18(12-22(26)27-21)15-25-9-7-24(8-10-25)14-17-5-3-2-4-6-17/h2-6,11-13H,7-10,14-15H2,1H3
VOZJAZPQVOZEIF-UHFFFAOYSA-N
CSID:1566789, http://www.chemspider.com/Chemical-Structure.1566789.html (accessed 22:58, Mar 28, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.16 (Adapted Stein & Brown method) Melting Pt (deg C): 217.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-010 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 102.2 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.655E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -9.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3456 Biowin2 (Non-Linear Model) : 0.0548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8325 (months ) Biowin4 (Primary Survey Model) : 2.8526 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1191 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1769 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): 2.03E-006 Pa (1.52E-008 mm Hg) Log Koa (Koawin est ): 12.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48 Octanol/air (Koa) model: 1.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.7971 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.860 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.017895 E-17 cm3/molecule-sec Half-Life = 0.190 Days (at 7E11 mol/cm3) Half-Life = 4.570 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.029E+005 Log Koc: 5.307 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 = 1.635 (BCF = 43.2) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 5.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.273E+008 hours (9.471E+006 days) Half-Life from Model Lake : 2.48E+009 hours (1.033E+008 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.00196 0.725 1000 Water 11 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.297 1.3e+004 0 Persistence Time: 2.52e+003 hr
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