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Ethyl 1-{2-oxo-2-[(2,4,5-trichlorophenyl)amino]ethyl}-3-piperidinecarboxylate
CCOC(=O)C1CCCN(C1)CC(=O)Nc2cc(c(cc2Cl)Cl)Cl
InChI=1S/C16H19Cl3N2O3/c1-2-24-16(23)10-4-3-5-21(8-10)9-15(22)20-14-7-12(18)11(17)6-13(14)19/h6-7,10H,2-5,8-9H2,1H3,(H,20,22)
YBCUFVZNZMRVRW-UHFFFAOYSA-N
CSID:11703869, http://www.chemspider.com/Chemical-Structure.11703869.html (accessed 14:56, Jul 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.76 (Adapted Stein & Brown method) Melting Pt (deg C): 212.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-010 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 4.224 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.471E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -11.480 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1919 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5405 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1520 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5007 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): 3.71E-006 Pa (2.78E-008 mm Hg) Log Koa (Koawin est ): 14.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.809 Octanol/air (Koa) model: 186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.0249 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.283 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2605 Log Koc: 3.416 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.639E-003 L/mol-sec Kb Half-Life at pH 8: 13.400 years Kb Half-Life at pH 7: 133.996 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.914 (BCF = 82.06) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 8.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.434E+010 hours (5.976E+008 days) Half-Life from Model Lake : 1.565E+011 hours (6.519E+009 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 6.77e-006 2.57 1000 Water 5.07 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.417 3.89e+004 0 Persistence Time: 7.42e+003 hr
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