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2-(4-Benzyl-1-piperazinyl)-N-[3-(4-chlorophenyl)-4-oxo-4H-chromen-2-yl]acetamide
c1ccc(cc1)CN2CCN(CC2)CC(=O)Nc3c(c(=O)c4ccccc4o3)c5ccc(cc5)Cl
InChI=1S/C28H26ClN3O3/c29-22-12-10-21(11-13-22)26-27(34)23-8-4-5-9-24(23)35-28(26)30-25(33)19-32-16-14-31(15-17-32)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,30,33)
IFSUCYGNCCSFJW-UHFFFAOYSA-N
CSID:18478289, http://www.chemspider.com/Chemical-Structure.18478289.html (accessed 18:30, May 16, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.82 (Adapted Stein & Brown method) Melting Pt (deg C): 294.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-016 (Modified Grain method) Subcooled liquid VP: 7.85E-013 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): 0.7508 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.765E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -17.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3993 Biowin2 (Non-Linear Model) : 0.0164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2918 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6676 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2841 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9815 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): 1.05E-010 Pa (7.85E-013 mm Hg) Log Koa (Koawin est ): 21.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+004 Octanol/air (Koa) model: 2.64E+008 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 = 244.2745 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 1.333E+006 Log Koc: 6.125 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 = 1.216 (BCF = 16.43) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 8.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.499E+016 hours (6.244E+014 days) Half-Life from Model Lake : 1.635E+017 hours (6.812E+015 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 3.78e-007 0.75 1000 Water 4.64 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.631 3.89e+004 0 Persistence Time: 7.69e+003 hr
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