7-{3-[4-(2-Pyridinyl)-1-piperazinyl]propoxy}-4H-chromen-4-one
c1ccnc(c1)N2CCN(CC2)CCCOc3ccc4c(=O)ccoc4c3
InChI=1S/C21H23N3O3/c25-19-7-15-27-20-16-17(5-6-18(19)20)26-14-3-9-23-10-12-24(13-11-23)21-4-1-2-8-22-21/h1-2,4-8,15-16H,3,9-14H2
NVGYZBZAFVGARK-UHFFFAOYSA-N
CSID:129704, http://www.chemspider.com/Chemical-Structure.129704.html (accessed 01:39, Mar 29, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.81 (Adapted Stein & Brown method) Melting Pt (deg C): 208.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-010 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 1026 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9742e+005 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 : 1.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.498E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -14.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6794 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6280 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6841 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1665 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7304 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): 6.25E-006 Pa (4.69E-008 mm Hg) Log Koa (Koawin est ): 16.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.48 Octanol/air (Koa) model: 3.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 375.8125 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.492 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.400001 E-17 cm3/molecule-sec Half-Life = 0.260 Days (at 7E11 mol/cm3) Half-Life = 6.251 Hrs Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.5 Log Koc: 2.300 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 = 0.829 (BCF = 6.738) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.74E+012 hours (2.392E+011 days) Half-Life from Model Lake : 6.261E+013 hours (2.609E+012 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 2.41e-008 0.616 1000 Water 23.6 4.32e+003 1000 Soil 76.3 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.98e+003 hr
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