Try beta.chemspider
1-(4-Fluorophenyl)-3-{[4-(4-morpholinyl)phenyl]amino}-2,5-pyrrolidinedione
c1cc(ccc1NC2CC(=O)N(C2=O)c3ccc(cc3)F)N4CCOCC4
InChI=1S/C20H20FN3O3/c21-14-1-5-17(6-2-14)24-19(25)13-18(20(24)26)22-15-3-7-16(8-4-15)23-9-11-27-12-10-23/h1-8,18,22H,9-13H2
YHQRMTZJCXIMPY-UHFFFAOYSA-N
CSID:522415, http://www.chemspider.com/Chemical-Structure.522415.html (accessed 19:17, Apr 26, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.64 (Adapted Stein & Brown method) Melting Pt (deg C): 244.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-012 (Modified Grain method) Subcooled liquid VP: 4.82E-010 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): 391.1 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.486E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -12.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0247 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5775 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9221 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4337 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0979 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): 6.43E-008 Pa (4.82E-010 mm Hg) Log Koa (Koawin est ): 13.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.7 Octanol/air (Koa) model: 5.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.3421 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.815 Min 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 : 3632 Log Koc: 3.560 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 = 0.276 (BCF = 1.886) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 1.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.986E+010 hours (2.494E+009 days) Half-Life from Model Lake : 6.53E+011 hours (2.721E+010 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000414 0.827 1000 Water 42.7 4.32e+003 1000 Soil 57.2 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.84e+003 hr
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