Try beta.chemspider
5-(3-Chlorophenyl)-1-[3-(diethylamino)propyl]-3-hydroxy-4-(4-methoxybenzoyl)-1,5-dihydro-2H-pyrrol-2-one
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)Cl
InChI=1S/C25H29ClN2O4/c1-4-27(5-2)14-7-15-28-22(18-8-6-9-19(26)16-18)21(24(30)25(28)31)23(29)17-10-12-20(32-3)13-11-17/h6,8-13,16,22,30H,4-5,7,14-15H2,1-3H3
FUPKDMYYWBRJKD-UHFFFAOYSA-N
CSID:11885130, http://www.chemspider.com/Chemical-Structure.11885130.html (accessed 03:24, May 29, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.34 (Adapted Stein & Brown method) Melting Pt (deg C): 265.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-016 (Modified Grain method) Subcooled liquid VP: 5.57E-014 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): 2.391 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5671 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 : 8.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.219E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -15.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6499 Biowin2 (Non-Linear Model) : 0.1077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7531 (months ) Biowin4 (Primary Survey Model) : 3.1249 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1790 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1292 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): 7.43E-012 Pa (5.57E-014 mm Hg) Log Koa (Koawin est ): 18.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04E+005 Octanol/air (Koa) model: 1.19E+006 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 = 157.9064 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.813 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 : 9374 Log Koc: 3.972 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 = 0.940 (BCF = 8.708) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 8.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.495E+014 hours (6.23E+012 days) Half-Life from Model Lake : 1.631E+015 hours (6.797E+013 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.00118 1.52 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.427 1.3e+004 0 Persistence Time: 2.71e+003 hr
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