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4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-5-(4-pyridinyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one
c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc4c(c3)OCCO4)c5ccncc5
InChI=1S/C24H19N3O5/c28-22(17-3-4-18-19(12-17)32-11-10-31-18)20-21(16-5-8-25-9-6-16)27(24(30)23(20)29)14-15-2-1-7-26-13-15/h1-9,12-13,21,29H,10-11,14H2
ANZQXWZLYWSBES-UHFFFAOYSA-N
CSID:12136115, http://www.chemspider.com/Chemical-Structure.12136115.html (accessed 01:39, Jul 7, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.20 (Adapted Stein & Brown method) Melting Pt (deg C): 279.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-018 (Modified Grain method) Subcooled liquid VP: 5.83E-015 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): 1.001e+004 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 118.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.007E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -20.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8735 Biowin2 (Non-Linear Model) : 0.8157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7889 (months ) Biowin4 (Primary Survey Model) : 3.6576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2280 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3832 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): 7.77E-013 Pa (5.83E-015 mm Hg) Log Koa (Koawin est ): 21.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.86E+006 Octanol/air (Koa) model: 1.17E+009 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 = 70.3044 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.826 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 6635 Log Koc: 3.822 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 = 0.500 (BCF = 3.162) log Kow used: 0.71 (estimated) Volatilization from Water: Henry LC: 2.64E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.596E+019 hours (1.915E+018 days) Half-Life from Model Lake : 5.014E+020 hours (2.089E+019 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.92e-008 3.17 1000 Water 46 1.44e+003 1000 Soil 53.9 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.23e+003 hr
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