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4-Acetyl-1-(2-{[1-(ethoxycarbonyl)-4-piperidinyl]amino}-2-oxoethyl)piperazin-1-ium
O=C(OCC)N2CCC(NC(=O)C[NH+]1CCN(C(=O)C)CC1)CC2
InChI=1S/C16H28N4O4/c1-3-24-16(23)20-6-4-14(5-7-20)17-15(22)12-18-8-10-19(11-9-18)13(2)21/h14H,3-12H2,1-2H3,(H,17,22)/p+1
UPFRTYHMSZLWHO-UHFFFAOYSA-O
CSID:6733341, http://www.chemspider.com/Chemical-Structure.6733341.html (accessed 17:13, May 21, 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) = -0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.89 (Adapted Stein & Brown method) Melting Pt (deg C): 215.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-010 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 1421 log Kow used: -0.72 (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 : 5.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.769E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.72 (KowWin est) Log Kaw used: -16.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8801 Biowin2 (Non-Linear Model) : 0.9124 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0369 (months ) Biowin4 (Primary Survey Model) : 3.6731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0942 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4023 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): 2.6E-006 Pa (1.95E-008 mm Hg) Log Koa (Koawin est ): 15.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15 Octanol/air (Koa) model: 1.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.3475 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.786 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1236 Log Koc: 3.092 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: -0.72 (estimated) Volatilization from Water: Henry LC: 5.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.847E+015 hours (7.694E+013 days) Half-Life from Model Lake : 2.014E+016 hours (8.394E+014 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 4.46e-010 1.57 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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