Try beta.chemspider
4-Acetyl-5-(4-chlorophenyl)-3-hydroxy-1-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one
CC(=O)C1=C(C(=O)N(C1c2ccc(cc2)Cl)c3cccc(c3)OC)O
InChI=1S/C19H16ClNO4/c1-11(22)16-17(12-6-8-13(20)9-7-12)21(19(24)18(16)23)14-4-3-5-15(10-14)25-2/h3-10,17,23H,1-2H3
WPROYJVVXSOJPW-UHFFFAOYSA-N
CSID:2669129, http://www.chemspider.com/Chemical-Structure.2669129.html (accessed 23:17, Jun 3, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.44 (Adapted Stein & Brown method) Melting Pt (deg C): 227.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-013 (Modified Grain method) Subcooled liquid VP: 1.88E-011 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): 19.85 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.965E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -11.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9024 Biowin2 (Non-Linear Model) : 0.8201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2270 (months ) Biowin4 (Primary Survey Model) : 3.5560 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3114 Biowin6 (MITI Non-Linear Model): 0.0621 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1047 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): 2.51E-009 Pa (1.88E-011 mm Hg) Log Koa (Koawin est ): 14.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 69.2 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 = 179.3995 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.715 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec Half-Life = 0.373 Days (at 7E11 mol/cm3) Half-Life = 8.955 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 : 70.28 Log Koc: 1.847 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 = 1.506 (BCF = 32.09) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 6.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.72E+010 hours (7.165E+008 days) Half-Life from Model Lake : 1.876E+011 hours (7.817E+009 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.0144 1.23 1000 Water 13.5 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.25 1.3e+004 0 Persistence Time: 2.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight