Try beta.chemspider
2-(Ethylsulfanyl)ethyl 4-[2-(benzyloxy)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCSCCOC(=O)C1=C(NC2=C(C1c3ccccc3OCc4ccccc4)C(=O)CCC2)C
InChI=1S/C28H31NO4S/c1-3-34-17-16-32-28(31)25-19(2)29-22-13-9-14-23(30)27(22)26(25)21-12-7-8-15-24(21)33-18-20-10-5-4-6-11-20/h4-8,10-12,15,26,29H,3,9,13-14,16-18H2,1-2H3
BBLWDVJIXBQFOU-UHFFFAOYSA-N
CSID:2139760, http://www.chemspider.com/Chemical-Structure.2139760.html (accessed 14:12, Jun 16, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.47 (Adapted Stein & Brown method) Melting Pt (deg C): 260.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-013 (Modified Grain method) Subcooled liquid VP: 6.75E-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): 0.1682 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.800E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -13.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1697 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1749 (months ) Biowin4 (Primary Survey Model) : 3.4221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1980 Biowin6 (MITI Non-Linear Model): 0.0244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1993 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): 9E-009 Pa (6.75E-011 mm Hg) Log Koa (Koawin est ): 19.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 333 Octanol/air (Koa) model: 8.69E+006 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 = 210.4380 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 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 : 4.931E+005 Log Koc: 5.693 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.610 (BCF = 4075) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 2.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.653E+012 hours (1.939E+011 days) Half-Life from Model Lake : 5.076E+013 hours (2.115E+012 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 1.96e-005 0.631 1000 Water 3.66 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 37.7 1.3e+004 0 Persistence Time: 4.48e+003 hr
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