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4-(4-Fluorobenzoyl)-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-(4-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one
c1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCn4ccnc4)O)F
InChI=1S/C22H19FN4O3/c23-17-4-2-16(3-5-17)20(28)18-19(15-6-8-24-9-7-15)27(22(30)21(18)29)12-1-11-26-13-10-25-14-26/h2-10,13-14,19,29H,1,11-12H2
ONDIYYUARWZQFQ-UHFFFAOYSA-N
CSID:12233551, http://www.chemspider.com/Chemical-Structure.12233551.html (accessed 13:55, Jun 10, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.08 (Adapted Stein & Brown method) Melting Pt (deg C): 276.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-017 (Modified Grain method) Subcooled liquid VP: 9.82E-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): 6508 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3300 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.356E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -16.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0348 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7632 (months ) Biowin4 (Primary Survey Model) : 3.5688 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1213 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2885 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): 1.31E-012 Pa (9.82E-015 mm Hg) Log Koa (Koawin est ): 17.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E+006 Octanol/air (Koa) model: 2.04E+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 = 80.0819 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.603 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 : 3739 Log Koc: 3.573 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 = -0.699 (BCF = 0.2) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 3.63E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.252E+015 hours (1.355E+014 days) Half-Life from Model Lake : 3.547E+016 hours (1.478E+015 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000665 2.83 1000 Water 42.1 1.44e+003 1000 Soil 57.8 2.88e+003 1000 Sediment 0.0919 1.3e+004 0 Persistence Time: 1.31e+003 hr
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