Benzyl {[3-cyano-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
c1ccc(cc1)COC(=O)CSC2=C(C(CC(=O)N2)c3ccc(cc3)O)C#N
InChI=1S/C21H18N2O4S/c22-11-18-17(15-6-8-16(24)9-7-15)10-19(25)23-21(18)28-13-20(26)27-12-14-4-2-1-3-5-14/h1-9,17,24H,10,12-13H2,(H,23,25)
DDYCSVGOZFLGFB-UHFFFAOYSA-N
CSID:2381495, http://www.chemspider.com/Chemical-Structure.2381495.html (accessed 08:44, Oct 3, 2023)
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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.80 (Adapted Stein & Brown method) Melting Pt (deg C): 270.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-015 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 167.6 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.999E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -16.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5497 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3347 (weeks-months) Biowin4 (Primary Survey Model) : 3.6239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2226 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3026 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): 1.52E-010 Pa (1.14E-012 mm Hg) Log Koa (Koawin est ): 18.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+004 Octanol/air (Koa) model: 2.61E+005 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 = 75.0306 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.711 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 4.48E+004 Log Koc: 4.651 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.315E+000 L/mol-sec Kb Half-Life at pH 8: 1.509 days Kb Half-Life at pH 7: 15.093 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.753 (BCF = 5.658) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 1.79E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.496E+014 hours (2.707E+013 days) Half-Life from Model Lake : 7.087E+015 hours (2.953E+014 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 2.63e-005 3.4 1000 Water 25.1 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.37e+003 hr
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