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Ethyl 6-oxo-6-[2-oxo-5-(1-piperidinylmethyl)-2,3-dihydro-1H-imidazol-4-yl]hexanoate
CCOC(=O)CCCCC(=O)c1c([nH]c(=O)[nH]1)CN2CCCCC2
InChI=1S/C17H27N3O4/c1-2-24-15(22)9-5-4-8-14(21)16-13(18-17(23)19-16)12-20-10-6-3-7-11-20/h2-12H2,1H3,(H2,18,19,23)
ABBCBJWXVCJEOW-UHFFFAOYSA-N
CSID:2171538, http://www.chemspider.com/Chemical-Structure.2171538.html (accessed 11:15, Apr 27, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.66 (Adapted Stein & Brown method) Melting Pt (deg C): 203.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method) Subcooled liquid VP: 8.43E-008 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): 256.9 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.884E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -14.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5627 Biowin2 (Non-Linear Model) : 0.4063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3164 (weeks-months) Biowin4 (Primary Survey Model) : 3.2797 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4805 Biowin6 (MITI Non-Linear Model): 0.2697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9825 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): 1.12E-005 Pa (8.43E-008 mm Hg) Log Koa (Koawin est ): 16.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.267 Octanol/air (Koa) model: 2.88E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.906 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.7063 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.875 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 296.9 Log Koc: 2.473 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.615 (BCF = 4.117) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 1.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.005E+013 hours (4.188E+011 days) Half-Life from Model Lake : 1.096E+014 hours (4.569E+012 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 1.73e-008 1.54 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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