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Propyl 3-{[4-chloro-1-(4-ethylphenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoate
CCCOC(=O)c1cccc(c1)NC2=C(C(=O)N(C2=O)c3ccc(cc3)CC)Cl
InChI=1S/C22H21ClN2O4/c1-3-12-29-22(28)15-6-5-7-16(13-15)24-19-18(23)20(26)25(21(19)27)17-10-8-14(4-2)9-11-17/h5-11,13,24H,3-4,12H2,1-2H3
KUISSNQNDGCTKZ-UHFFFAOYSA-N
CSID:1288610, http://www.chemspider.com/Chemical-Structure.1288610.html (accessed 17:31, Jul 7, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.16 (Adapted Stein & Brown method) Melting Pt (deg C): 261.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-013 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 0.08784 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.215E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -10.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4347 Biowin2 (Non-Linear Model) : 0.1238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0440 (months ) Biowin4 (Primary Survey Model) : 3.2035 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2193 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2769 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): 7.67E-009 Pa (5.75E-011 mm Hg) Log Koa (Koawin est ): 15.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 391 Octanol/air (Koa) model: 1.1E+003 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 = 30.7215 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.178 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) 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 : 1.627E+004 Log Koc: 4.211 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.511E-003 L/mol-sec Kb Half-Life at pH 8: 2.924 years Kb Half-Life at pH 7: 29.241 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.323 (BCF = 2106) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 9.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+009 hours (5.365E+007 days) Half-Life from Model Lake : 1.405E+010 hours (5.852E+008 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.047 8.29 1000 Water 5.89 1.44e+003 1000 Soil 64.7 2.88e+003 1000 Sediment 29.4 1.3e+004 0 Persistence Time: 3.24e+003 hr
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