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Ethyl 4-{2-oxo-2-[(propylcarbamoyl)amino]ethyl}-1-piperazinecarboxylate
CCCNC(=O)NC(=O)CN1CCN(CC1)C(=O)OCC
InChI=1S/C13H24N4O4/c1-3-5-14-12(19)15-11(18)10-16-6-8-17(9-7-16)13(20)21-4-2/h3-10H2,1-2H3,(H2,14,15,18,19)
WSFIVSLHOXHYBJ-UHFFFAOYSA-N
CSID:11062878, http://www.chemspider.com/Chemical-Structure.11062878.html (accessed 11:48, May 11, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.49 (Adapted Stein & Brown method) Melting Pt (deg C): 216.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-010 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 5031 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.31E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.280E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -15.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4788 Biowin2 (Non-Linear Model) : 0.0780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2339 (months ) Biowin4 (Primary Survey Model) : 3.3200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0323 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7740 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): 2.36E-006 Pa (1.77E-008 mm Hg) Log Koa (Koawin est ): 15.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27 Octanol/air (Koa) model: 2.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.4917 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 295.2 Log Koc: 2.470 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 8.31E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.221E+014 hours (5.088E+012 days) Half-Life from Model Lake : 1.332E+015 hours (5.55E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.79e-009 2.03 1000 Water 47.5 1.44e+003 1000 Soil 52.4 2.88e+003 1000 Sediment 0.095 1.3e+004 0 Persistence Time: 1.2e+003 hr
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