Ethyl 1-{[1-(4-nitrobenzoyl)-4-piperidinyl]carbonyl}-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)C(=O)C2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C21H27N3O6/c1-2-30-21(27)17-9-13-23(14-10-17)20(26)16-7-11-22(12-8-16)19(25)15-3-5-18(6-4-15)24(28)29/h3-6,16-17H,2,7-14H2,1H3
WEIMUQZUAGTJPN-UHFFFAOYSA-N
CSID:2212439, http://www.chemspider.com/Chemical-Structure.2212439.html (accessed 18:19, Mar 28, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.06 (Adapted Stein & Brown method) Melting Pt (deg C): 241.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-012 (Modified Grain method) Subcooled liquid VP: 7.12E-010 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): 26.32 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 144.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.741E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -14.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8382 Biowin2 (Non-Linear Model) : 0.9826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1388 (months ) Biowin4 (Primary Survey Model) : 3.7769 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1450 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6584 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): 9.49E-008 Pa (7.12E-010 mm Hg) Log Koa (Koawin est ): 16.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.6 Octanol/air (Koa) model: 2.54E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.5557 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.958 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6793 Log Koc: 3.832 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.713 (BCF = 5.164) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 1.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.294E+012 hours (3.039E+011 days) Half-Life from Model Lake : 7.957E+013 hours (3.316E+012 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 2.57e-006 3.92 1000 Water 26.8 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.75e+003 hr
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