Try beta.chemspider
Methyl ({4-[3-(benzyloxy)-4-methoxyphenyl]-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl}sulfanyl)acetate
COc1ccc(cc1OCc2ccccc2)C3CC(=O)NC(=C3C#N)SCC(=O)OC
InChI=1S/C23H22N2O5S/c1-28-19-9-8-16(10-20(19)30-13-15-6-4-3-5-7-15)17-11-21(26)25-23(18(17)12-24)31-14-22(27)29-2/h3-10,17H,11,13-14H2,1-2H3,(H,25,26)
TXOJVMXCIMVESY-UHFFFAOYSA-N
CSID:3029760, http://www.chemspider.com/Chemical-Structure.3029760.html (accessed 22:30, Jul 4, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.27 (Adapted Stein & Brown method) Melting Pt (deg C): 276.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-014 (Modified Grain method) Subcooled liquid VP: 7.76E-012 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): 18.31 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.974 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.01E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.096E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -14.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6767 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0647 (months ) Biowin4 (Primary Survey Model) : 3.6749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4103 Biowin6 (MITI Non-Linear Model): 0.1073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0910 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): 1.03E-009 Pa (7.76E-012 mm Hg) Log Koa (Koawin est ): 16.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.9E+003 Octanol/air (Koa) model: 1.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.1663 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.431E+004 Log Koc: 4.156 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.849 (BCF = 7.065) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 6.01E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.04E+013 hours (8.5E+011 days) Half-Life from Model Lake : 2.225E+014 hours (9.273E+012 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 9.65e-005 3.03 1000 Water 22.9 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.9e+003 hr
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