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Ethyl 4-[({[2-(dimethylamino)-2-oxoethyl](methyl)amino}acetyl)amino]-1-piperidinecarboxylate
O=C(OCC)N1CCC(NC(=O)CN(CC(=O)N(C)C)C)CC1
InChI=1S/C15H28N4O4/c1-5-23-15(22)19-8-6-12(7-9-19)16-13(20)10-18(4)11-14(21)17(2)3/h12H,5-11H2,1-4H3,(H,16,20)
JPDNVMVIRWGHTG-UHFFFAOYSA-N
CSID:6989322, http://www.chemspider.com/Chemical-Structure.6989322.html (accessed 04:48, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.54 (Adapted Stein & Brown method) Melting Pt (deg C): 205.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-010 (Modified Grain method) Subcooled liquid VP: 6.74E-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): 1608 log Kow used: -0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.230E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -15.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8858 Biowin2 (Non-Linear Model) : 0.9251 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0635 (months ) Biowin4 (Primary Survey Model) : 3.6904 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1013 Biowin6 (MITI Non-Linear Model): 0.0316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0554 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): 8.99E-006 Pa (6.74E-008 mm Hg) Log Koa (Koawin est ): 14.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.334 Octanol/air (Koa) model: 59.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.3518 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 549.9 Log Koc: 2.740 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.70 (estimated) Volatilization from Water: Henry LC: 2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.305E+013 hours (2.21E+012 days) Half-Life from Model Lake : 5.787E+014 hours (2.411E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.38e-009 1.82 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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