Cyclopentyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)c3cccs3)c4ccc(c(c4)OC)O)C(=O)OC5CCCC5
InChI=1S/C27H29NO5S/c1-15-24(27(31)33-18-6-3-4-7-18)25(16-9-10-20(29)22(14-16)32-2)26-19(28-15)12-17(13-21(26)30)23-8-5-11-34-23/h5,8-11,14,17-18,25,28-29H,3-4,6-7,12-13H2,1-2H3
LYYKDMOZZHNVBS-UHFFFAOYSA-N
CSID:3262080, http://www.chemspider.com/Chemical-Structure.3262080.html (accessed 09:57, Mar 29, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.11 (Adapted Stein & Brown method) Melting Pt (deg C): 269.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-015 (Modified Grain method) Subcooled liquid VP: 1.46E-012 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): 0.555 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.434E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -16.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2111 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1301 (months ) Biowin4 (Primary Survey Model) : 3.3856 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2010 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5230 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): 1.95E-010 Pa (1.46E-012 mm Hg) Log Koa (Koawin est ): 21.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+004 Octanol/air (Koa) model: 5.07E+008 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 = 226.7428 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 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 Reaction With Nitrate Radicals May Be Important! 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 : 5.602E+005 Log Koc: 5.748 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.544E-003 L/mol-sec Kb Half-Life at pH 8: 14.223 years Kb Half-Life at pH 7: 142.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.131 (BCF = 1353) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.135E+015 hours (4.728E+013 days) Half-Life from Model Lake : 1.238E+016 hours (5.158E+014 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 5.08e-006 0.228 1000 Water 6.24 1.44e+003 1000 Soil 75.5 2.88e+003 1000 Sediment 18.2 1.3e+004 0 Persistence Time: 3.48e+003 hr
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