Try beta.chemspider
Propyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCCOC(=O)C1=C(NC2=C(C1c3cccs3)C(=O)CC(C2)c4ccc(c(c4)OC)OC)C
InChI=1S/C26H29NO5S/c1-5-10-32-26(29)23-15(2)27-18-12-17(16-8-9-20(30-3)21(14-16)31-4)13-19(28)24(18)25(23)22-7-6-11-33-22/h6-9,11,14,17,25,27H,5,10,12-13H2,1-4H3
USHMNOSHGLLTAT-UHFFFAOYSA-N
CSID:2393674, http://www.chemspider.com/Chemical-Structure.2393674.html (accessed 18:32, May 4, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.62 (Adapted Stein & Brown method) Melting Pt (deg C): 251.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.23E-013 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 0.8956 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.967E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -13.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2329 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0421 (months ) Biowin4 (Primary Survey Model) : 3.4403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3760 Biowin6 (MITI Non-Linear Model): 0.0643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0923 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): 2.79E-008 Pa (2.09E-010 mm Hg) Log Koa (Koawin est ): 18.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 4.79E+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 = 230.4462 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 1.065E+005 Log Koc: 5.027 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.013 (BCF = 1030) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 8.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.527E+012 hours (6.363E+010 days) Half-Life from Model Lake : 1.666E+013 hours (6.942E+011 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 2.46e-005 0.697 1000 Water 6.81 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 14 1.3e+004 0 Persistence Time: 3.31e+003 hr
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