Try beta.chemspider
1-(3-Methoxypropyl)-3-{[4-(1-piperidinyl)phenyl]amino}-2,5-pyrrolidinedione
COCCCN1C(=O)CC(C1=O)Nc2ccc(cc2)N3CCCCC3
InChI=1S/C19H27N3O3/c1-25-13-5-12-22-18(23)14-17(19(22)24)20-15-6-8-16(9-7-15)21-10-3-2-4-11-21/h6-9,17,20H,2-5,10-14H2,1H3
XCADFRGXQRGMRE-UHFFFAOYSA-N
CSID:4964026, http://www.chemspider.com/Chemical-Structure.4964026.html (accessed 10:16, Jun 1, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.50 (Adapted Stein & Brown method) Melting Pt (deg C): 232.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-011 (Modified Grain method) Subcooled liquid VP: 2.27E-009 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): 81.81 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2666.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.390E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -12.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2033 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0374 (months ) Biowin4 (Primary Survey Model) : 2.9432 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2443 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8378 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): 3.03E-007 Pa (2.27E-009 mm Hg) Log Koa (Koawin est ): 14.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91 Octanol/air (Koa) model: 47.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.6987 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.311 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 875.6 Log Koc: 2.942 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 = 1.019 (BCF = 10.45) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 2.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.109E+010 hours (2.129E+009 days) Half-Life from Model Lake : 5.573E+011 hours (2.322E+010 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 8.23e-005 0.877 1000 Water 18.6 1.44e+003 1000 Soil 81.3 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.12e+003 hr
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