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2-Methyl-2-propanyl 4-(methylsulfonyl)-1-piperidinecarboxylate
CC(C)(C)OC(=O)N1CCC(CC1)S(=O)(=O)C
InChI=1S/C11H21NO4S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17(4,14)15/h9H,5-8H2,1-4H3
IBDXIJWCSGQNAR-UHFFFAOYSA-N
CSID:11442845, http://www.chemspider.com/Chemical-Structure.11442845.html (accessed 08:01, Apr 26, 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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.49 (Adapted Stein & Brown method) Melting Pt (deg C): 119.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-005 (Modified Grain method) Subcooled liquid VP: 0.000169 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): 2397 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.804E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -8.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5178 Biowin2 (Non-Linear Model) : 0.1908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3584 (weeks-months) Biowin4 (Primary Survey Model) : 3.5080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0458 Biowin6 (MITI Non-Linear Model): 0.0334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2570 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): 0.0225 Pa (0.000169 mm Hg) Log Koa (Koawin est ): 9.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000133 Octanol/air (Koa) model: 0.00185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00479 Mackay model : 0.0105 Octanol/air (Koa) model: 0.129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.2142 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.718 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 247.5 Log Koc: 2.394 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 = 0.129 (BCF = 1.346) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 3.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.436E+007 hours (1.015E+006 days) Half-Life from Model Lake : 2.658E+008 hours (1.107E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000499 5.44 1000 Water 39.7 900 1000 Soil 60.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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