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Ethyl 6'-[(2-butoxy-2-oxoethyl)sulfanyl]-5'-cyano-2'-phenyl-1',4'-dihydro-3,4'-bipyridine-3'-carboxylate
CCCCOC(=O)CSC1=C(C(C(=C(N1)c2ccccc2)C(=O)OCC)c3cccnc3)C#N
InChI=1S/C26H27N3O4S/c1-3-5-14-33-21(30)17-34-25-20(15-27)22(19-12-9-13-28-16-19)23(26(31)32-4-2)24(29-25)18-10-7-6-8-11-18/h6-13,16,22,29H,3-5,14,17H2,1-2H3
OTQKBKNWPVMJLG-UHFFFAOYSA-N
CSID:2680514, http://www.chemspider.com/Chemical-Structure.2680514.html (accessed 00:33, Jun 17, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.08 (Adapted Stein & Brown method) Melting Pt (deg C): 259.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-013 (Modified Grain method) Subcooled liquid VP: 7.34E-011 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): 93.49 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -14.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4660 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3976 (weeks-months) Biowin4 (Primary Survey Model) : 3.7814 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3624 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9292 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): 9.79E-009 Pa (7.34E-011 mm Hg) Log Koa (Koawin est ): 18.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 307 Octanol/air (Koa) model: 2.94E+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 = 111.4983 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.151 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.706875 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.007 Hrs 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 : 4.409E+005 Log Koc: 5.644 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.349E+000 L/mol-sec Kb Half-Life at pH 8: 5.948 days Kb Half-Life at pH 7: 59.477 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.068 (BCF = 117.1) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 8.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.576E+013 hours (6.566E+011 days) Half-Life from Model Lake : 1.719E+014 hours (7.162E+012 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 1.29e-005 1.07 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.05 8.1e+003 0 Persistence Time: 1.85e+003 hr
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