3-{[3-(4-Benzyl-1-piperidinyl)propyl]amino}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione
CCCOc1ccc(cc1)N2C(=O)CC(C2=O)NCCCN3CCC(CC3)Cc4ccccc4
InChI=1S/C28H37N3O3/c1-2-19-34-25-11-9-24(10-12-25)31-27(32)21-26(28(31)33)29-15-6-16-30-17-13-23(14-18-30)20-22-7-4-3-5-8-22/h3-5,7-12,23,26,29H,2,6,13-21H2,1H3
YJJZISSFKQBPLI-UHFFFAOYSA-N
CSID:3411799, http://www.chemspider.com/Chemical-Structure.3411799.html (accessed 20:56, Apr 19, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.10 (Adapted Stein & Brown method) Melting Pt (deg C): 286.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-015 (Modified Grain method) Subcooled liquid VP: 2.18E-012 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): 0.3057 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2758 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 : 5.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.508E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -12.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7901 Biowin2 (Non-Linear Model) : 0.4842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8333 (months ) Biowin4 (Primary Survey Model) : 2.9476 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1342 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1167 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): 2.91E-010 Pa (2.18E-012 mm Hg) Log Koa (Koawin est ): 16.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+004 Octanol/air (Koa) model: 1.68E+004 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 = 242.7955 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 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 : 6.384E+005 Log Koc: 5.805 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 = 2.547 (BCF = 352.8) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 5.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.13E+011 hours (8.873E+009 days) Half-Life from Model Lake : 2.323E+012 hours (9.68E+010 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.0124 1.06 1000 Water 10.2 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 5.2 1.3e+004 0 Persistence Time: 2.27e+003 hr
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