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3-Chloro-1-(4-fluorobenzyl)-4-[(3-hydroxy-4-methylphenyl)amino]-1H-pyrrole-2,5-dione
Fc1ccc(cc1)CN2C(=O)\C(=C(\Cl)C2=O)Nc3ccc(c(O)c3)C
InChI=1S/C18H14ClFN2O3/c1-10-2-7-13(8-14(10)23)21-16-15(19)17(24)22(18(16)25)9-11-3-5-12(20)6-4-11/h2-8,21,23H,9H2,1H3
UDBDZRGERRKNKQ-UHFFFAOYSA-N
CSID:5774752, http://www.chemspider.com/Chemical-Structure.5774752.html (accessed 19:29, Apr 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.73 (Adapted Stein & Brown method) Melting Pt (deg C): 242.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-013 (Modified Grain method) Subcooled liquid VP: 6.09E-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): 3.029 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.231E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -13.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4089 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6684 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1029 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3929 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4228 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): 8.12E-009 Pa (6.09E-011 mm Hg) Log Koa (Koawin est ): 17.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 369 Octanol/air (Koa) model: 1.48E+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 = 220.8033 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 1.92E+004 Log Koc: 4.283 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 = 2.226 (BCF = 168.4) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 2.56E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.344E+012 hours (1.81E+011 days) Half-Life from Model Lake : 4.739E+013 hours (1.975E+012 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 1.04e-005 1.16 1000 Water 4.28 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.07 3.89e+004 0 Persistence Time: 7.93e+003 hr
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