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2-Methyl-2-propanyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]-1-piperidinecarboxylate
CCOC(=O)C1=C(N=C(S1)C2CCN(CC2)C(=O)OC(C)(C)C)C
InChI=1S/C17H26N2O4S/c1-6-22-15(20)13-11(2)18-14(24-13)12-7-9-19(10-8-12)16(21)23-17(3,4)5/h12H,6-10H2,1-5H3
YTFTXLAXZXXHPI-UHFFFAOYSA-N
CSID:5416653, http://www.chemspider.com/Chemical-Structure.5416653.html (accessed 12:32, Apr 23, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.81 (Adapted Stein & Brown method) Melting Pt (deg C): 153.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-007 (Modified Grain method) Subcooled liquid VP: 7.1E-006 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): 0.6915 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.361E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -10.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7579 Biowin2 (Non-Linear Model) : 0.9238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1475 (months ) Biowin4 (Primary Survey Model) : 3.4684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1871 Biowin6 (MITI Non-Linear Model): 0.0816 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5518 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): 0.000947 Pa (7.1E-006 mm Hg) Log Koa (Koawin est ): 15.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00317 Octanol/air (Koa) model: 957 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.202 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.3929 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.367 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.002E+004 Log Koc: 4.001 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.839 (BCF = 690.5) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 2.5E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.409E+009 hours (1.837E+008 days) Half-Life from Model Lake : 4.81E+010 hours (2.004E+009 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 1.23e-006 8.73 1000 Water 7.44 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.26 1.3e+004 0 Persistence Time: 3.15e+003 hr
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