Try beta.chemspider
Ethyl 7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)OC)C(=O)CC(C2)c4ccc(cc4)Cl)C
InChI=1S/C26H26ClNO4/c1-4-32-26(30)23-15(2)28-21-13-18(16-5-9-19(27)10-6-16)14-22(29)25(21)24(23)17-7-11-20(31-3)12-8-17/h5-12,18,24,28H,4,13-14H2,1-3H3
NLURSVNUYPGBDT-UHFFFAOYSA-N
CSID:2142757, http://www.chemspider.com/Chemical-Structure.2142757.html (accessed 12:04, Jul 12, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.33 (Adapted Stein & Brown method) Melting Pt (deg C): 240.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-012 (Modified Grain method) Subcooled liquid VP: 7.89E-010 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): 0.4858 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.480E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -12.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9261 Biowin2 (Non-Linear Model) : 0.9379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9282 (months ) Biowin4 (Primary Survey Model) : 3.2204 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2001 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8098 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): 1.05E-007 Pa (7.89E-010 mm Hg) Log Koa (Koawin est ): 17.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.5 Octanol/air (Koa) model: 7.41E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.4379 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 96.118752 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.579E+005 Log Koc: 5.198 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 = 3.341 (BCF = 2195) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.644E+010 hours (3.602E+009 days) Half-Life from Model Lake : 9.429E+011 hours (3.929E+010 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 9.03e-005 0.236 1000 Water 5.16 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 26.8 1.3e+004 0 Persistence Time: 3.81e+003 hr
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