Try beta.chemspider
1-(3-Ethoxyphenyl)-3-[4-(4-fluorophenyl)-1-piperidinyl]-2,5-pyrrolidinedione
CCOc1cccc(c1)N2C(=O)CC(C2=O)N3CCC(CC3)c4ccc(cc4)F
InChI=1S/C23H25FN2O3/c1-2-29-20-5-3-4-19(14-20)26-22(27)15-21(23(26)28)25-12-10-17(11-13-25)16-6-8-18(24)9-7-16/h3-9,14,17,21H,2,10-13,15H2,1H3
DEUWTVBUUPGHMM-UHFFFAOYSA-N
CSID:4466055, http://www.chemspider.com/Chemical-Structure.4466055.html (accessed 06:28, Jun 6, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.71 (Adapted Stein & Brown method) Melting Pt (deg C): 247.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-012 (Modified Grain method) Subcooled liquid VP: 3.16E-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): 3.583 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -9.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2699 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5283 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0098 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1227 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5198 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): 4.21E-008 Pa (3.16E-010 mm Hg) Log Koa (Koawin est ): 12.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.2 Octanol/air (Koa) model: 1.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.7015 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.034 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 : 4.85E+004 Log Koc: 4.686 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 = 1.963 (BCF = 91.86) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 9.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184E+008 hours (4.931E+006 days) Half-Life from Model Lake : 1.291E+009 hours (5.38E+007 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.00901 0.935 1000 Water 7.22 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 0.703 3.89e+004 0 Persistence Time: 4.43e+003 hr
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