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1-Benzyl-3-[hydroxy(phenyl)amino]-2,5-pyrrolidinedione
c1ccc(cc1)CN2C(=O)CC(C2=O)N(c3ccccc3)O
InChI=1S/C17H16N2O3/c20-16-11-15(19(22)14-9-5-2-6-10-14)17(21)18(16)12-13-7-3-1-4-8-13/h1-10,15,22H,11-12H2
YFZRDVZHJUQWJO-UHFFFAOYSA-N
CSID:2114988, http://www.chemspider.com/Chemical-Structure.2114988.html (accessed 01:05, May 10, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.14 (Adapted Stein & Brown method) Melting Pt (deg C): 249.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-015 (Modified Grain method) Subcooled liquid VP: 6.64E-013 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): 419.1 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 966.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.242E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -11.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8627 Biowin2 (Non-Linear Model) : 0.9168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5883 (weeks-months) Biowin4 (Primary Survey Model) : 3.4300 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1108 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2302 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): 8.85E-011 Pa (6.64E-013 mm Hg) Log Koa (Koawin est ): 13.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39E+004 Octanol/air (Koa) model: 3.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.6141 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.792 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4428 Log Koc: 3.646 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 = 0.642 (BCF = 4.383) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 9.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.06E+010 hours (4.416E+008 days) Half-Life from Model Lake : 1.156E+011 hours (4.817E+009 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.16 3.59 1000 Water 33.6 900 1000 Soil 66.1 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 851 hr
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