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1-Benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione
COc1ccc(cc1)NC2=C(C(=O)N(C2=O)Cc3ccccc3)c4ccccc4
InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
HLZMYWLMBBLASX-UHFFFAOYSA-N
CSID:4450790, http://www.chemspider.com/Chemical-Structure.4450790.html (accessed 06:25, Apr 24, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.38 (Adapted Stein & Brown method) Melting Pt (deg C): 264.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-014 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 0.1289 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.712E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -12.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7189 Biowin2 (Non-Linear Model) : 0.8160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2006 (months ) Biowin4 (Primary Survey Model) : 3.2716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3343 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2503 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): 5.27E-009 Pa (3.95E-011 mm Hg) Log Koa (Koawin est ): 17.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 570 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 = 71.3217 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.800 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 7.351E+004 Log Koc: 4.866 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 = 3.332 (BCF = 2148) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 7.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.631E+011 hours (6.794E+009 days) Half-Life from Model Lake : 1.779E+012 hours (7.412E+010 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.001 2.82 1000 Water 5.2 1.44e+003 1000 Soil 68.3 2.88e+003 1000 Sediment 26.5 1.3e+004 0 Persistence Time: 3.8e+003 hr
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