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3-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one
COc1cccc2c1oc(c2)C(=O)C3=C(C(=O)N(C3c4cccnc4)CCCn5ccnc5)O
InChI=1S/C25H22N4O5/c1-33-18-7-2-5-16-13-19(34-24(16)18)22(30)20-21(17-6-3-8-26-14-17)29(25(32)23(20)31)11-4-10-28-12-9-27-15-28/h2-3,5-9,12-15,21,31H,4,10-11H2,1H3
IQGHFEUIBKRXHF-UHFFFAOYSA-N
CSID:2224104, http://www.chemspider.com/Chemical-Structure.2224104.html (accessed 07:03, Jun 6, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.16 (Adapted Stein & Brown method) Melting Pt (deg C): 312.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-020 (Modified Grain method) Subcooled liquid VP: 3.27E-017 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): 2159 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 390.44 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 : 1.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.365E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -19.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8823 Biowin2 (Non-Linear Model) : 0.6141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9970 (months ) Biowin4 (Primary Survey Model) : 3.5573 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1447 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1901 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): 4.36E-015 Pa (3.27E-017 mm Hg) Log Koa (Koawin est ): 20.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E+008 Octanol/air (Koa) model: 6.25E+007 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 = 150.0983 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 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 : 1.01E+004 Log Koc: 4.004 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 = -0.561 (BCF = 0.2745) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 1.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.004E+017 hours (2.918E+016 days) Half-Life from Model Lake : 7.64E+018 hours (3.183E+017 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00117 1.6 1000 Water 39.3 1.44e+003 1000 Soil 60.6 2.88e+003 1000 Sediment 0.0907 1.3e+004 0 Persistence Time: 1.36e+003 hr
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