Try beta.chemspider
1-[2-(Diethylamino)ethyl]-4-(4-ethoxy-2-methylbenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OCC)c3ccccc3F
InChI=1S/C26H31FN2O4/c1-5-28(6-2)14-15-29-23(20-10-8-9-11-21(20)27)22(25(31)26(29)32)24(30)19-13-12-18(33-7-3)16-17(19)4/h8-13,16,23,31H,5-7,14-15H2,1-4H3
OTLXMWSJBWFVEM-UHFFFAOYSA-N
CSID:12233120, http://www.chemspider.com/Chemical-Structure.12233120.html (accessed 20:08, Jun 5, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.58 (Adapted Stein & Brown method) Melting Pt (deg C): 260.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-016 (Modified Grain method) Subcooled liquid VP: 1.13E-013 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): 2.022 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5217 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 : 1.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.785E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -15.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0782 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4833 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2307 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0032 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): 1.51E-011 Pa (1.13E-013 mm Hg) Log Koa (Koawin est ): 18.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+005 Octanol/air (Koa) model: 8.65E+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 = 193.2305 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 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 : 1.582E+004 Log Koc: 4.199 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 = 1.019 (BCF = 10.46) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.609E+013 hours (3.587E+012 days) Half-Life from Model Lake : 9.391E+014 hours (3.913E+013 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.000372 1.26 1000 Water 5.39 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.355 3.89e+004 0 Persistence Time: 7.13e+003 hr
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