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Ethyl 1-{[1-(methylsulfonyl)-4-piperidinyl]carbonyl}-3-piperidinecarboxylate
CCOC(=O)C1CCCN(C1)C(=O)C2CCN(CC2)S(=O)(=O)C
InChI=1S/C15H26N2O5S/c1-3-22-15(19)13-5-4-8-16(11-13)14(18)12-6-9-17(10-7-12)23(2,20)21/h12-13H,3-11H2,1-2H3
PKBOBKFIKBVCMV-UHFFFAOYSA-N
CSID:12533998, http://www.chemspider.com/Chemical-Structure.12533998.html (accessed 12:06, May 20, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.33 (Adapted Stein & Brown method) Melting Pt (deg C): 195.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-009 (Modified Grain method) Subcooled liquid VP: 2.29E-007 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): 1125 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6085e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.495E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -11.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9669 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5196 (weeks-months) Biowin4 (Primary Survey Model) : 3.7823 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3848 Biowin6 (MITI Non-Linear Model): 0.1149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5743 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): 3.05E-005 Pa (2.29E-007 mm Hg) Log Koa (Koawin est ): 12.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0983 Octanol/air (Koa) model: 1.86 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.78 Mackay model : 0.887 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.4089 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 728.1 Log Koc: 2.862 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 = 0.500 (BCF = 3.162) log Kow used: 0.89 (estimated) Volatilization from Water: Henry LC: 2.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.342E+010 hours (1.809E+009 days) Half-Life from Model Lake : 4.736E+011 hours (1.973E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.99e-006 4.05 1000 Water 41.8 900 1000 Soil 58.1 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.04e+003 hr
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