Try beta.chemspider
Methyl {[4-(4-bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
COC(=O)CSC1=C(C(CC(=O)N1)c2ccc(cc2)Br)C#N
InChI=1S/C15H13BrN2O3S/c1-21-14(20)8-22-15-12(7-17)11(6-13(19)18-15)9-2-4-10(16)5-3-9/h2-5,11H,6,8H2,1H3,(H,18,19)
VSOFQKLZZVUXER-UHFFFAOYSA-N
CSID:3532512, http://www.chemspider.com/Chemical-Structure.3532512.html (accessed 07:20, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.51 (Adapted Stein & Brown method) Melting Pt (deg C): 229.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-011 (Modified Grain method) Subcooled liquid VP: 3.23E-009 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): 103.2 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4895 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 : 8.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.916E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -11.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2017 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1494 (months ) Biowin4 (Primary Survey Model) : 3.4448 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3794 Biowin6 (MITI Non-Linear Model): 0.1209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1966 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): 4.31E-007 Pa (3.23E-009 mm Hg) Log Koa (Koawin est ): 13.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97 Octanol/air (Koa) model: 2.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.1407 E-12 cm3/molecule-sec Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.258 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1836 Log Koc: 3.264 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 = 0.493 (BCF = 3.11) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 8.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.35E+010 hours (5.624E+008 days) Half-Life from Model Lake : 1.472E+011 hours (6.135E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000317 8.37 1000 Water 33.5 1.44e+003 1000 Soil 66.4 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.52e+003 hr
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