Try beta.chemspider
4-(4-Chlorobenzoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one
COc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Cl
InChI=1S/C25H27ClN2O5/c1-32-20-9-5-17(6-10-20)22-21(23(29)18-3-7-19(26)8-4-18)24(30)25(31)28(22)12-2-11-27-13-15-33-16-14-27/h3-10,22,30H,2,11-16H2,1H3
SOLHONPSNMWBMI-UHFFFAOYSA-N
CSID:12232720, http://www.chemspider.com/Chemical-Structure.12232720.html (accessed 14:45, May 21, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.90 (Adapted Stein & Brown method) Melting Pt (deg C): 277.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-017 (Modified Grain method) Subcooled liquid VP: 8.6E-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): 28.78 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.09 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 : 3.25E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.036E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -17.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2959 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7135 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0950 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1181 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7593 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): 1.15E-012 Pa (8.6E-015 mm Hg) Log Koa (Koawin est ): 19.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+006 Octanol/air (Koa) model: 1.31E+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 = 219.2891 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 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 : 1045 Log Koc: 3.019 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 = -0.114 (BCF = 0.7688) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 3.25E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.91E+016 hours (1.629E+015 days) Half-Life from Model Lake : 4.265E+017 hours (1.777E+016 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 3.4e-005 1.12 1000 Water 27.6 4.32e+003 1000 Soil 72.3 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.64e+003 hr
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