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4-(1-Benzofuran-2-ylcarbonyl)-5-[4-(dimethylamino)phenyl]-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one
CN(C)c1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4cc5ccccc5o4
InChI=1S/C28H31N3O5/c1-29(2)21-10-8-19(9-11-21)25-24(26(32)23-18-20-6-3-4-7-22(20)36-23)27(33)28(34)31(25)13-5-12-30-14-16-35-17-15-30/h3-4,6-11,18,25,33H,5,12-17H2,1-2H3
SAKDWMONCJEBDM-UHFFFAOYSA-N
CSID:2661334, http://www.chemspider.com/Chemical-Structure.2661334.html (accessed 05:29, Jul 8, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.77 (Adapted Stein & Brown method) Melting Pt (deg C): 297.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-019 (Modified Grain method) Subcooled liquid VP: 3.64E-016 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): 35.78 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 964.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.995E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -19.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1323 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6823 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2149 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7849 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): 4.85E-014 Pa (3.64E-016 mm Hg) Log Koa (Koawin est ): 20.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.18E+007 Octanol/air (Koa) model: 2.08E+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 = 427.8637 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.999 Min 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 : 2542 Log Koc: 3.405 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 = -0.307 (BCF = 0.4937) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 1.15E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+018 hours (4.694E+016 days) Half-Life from Model Lake : 1.229E+019 hours (5.12E+017 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.88e-005 0.585 1000 Water 34.7 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 0.0966 3.89e+004 0 Persistence Time: 2.2e+003 hr
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