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3-Cyclohexyl 6-methyl 2,7-dimethyl-4-(5-methyl-2-thienyl)-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
Cc1ccc(s1)C2C3=C(CC(C(C3=O)C(=O)OC)C)NC(=C2C(=O)OC4CCCCC4)C
InChI=1S/C25H31NO5S/c1-13-12-17-21(23(27)19(13)24(28)30-4)22(18-11-10-14(2)32-18)20(15(3)26-17)25(29)31-16-8-6-5-7-9-16/h10-11,13,16,19,22,26H,5-9,12H2,1-4H3
WLIQMUJDCKXAOQ-UHFFFAOYSA-N
CSID:2232871, http://www.chemspider.com/Chemical-Structure.2232871.html (accessed 03:59, Jul 6, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.58 (Adapted Stein & Brown method) Melting Pt (deg C): 232.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-011 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 0.4362 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7461 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.698E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -12.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1481 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3206 (weeks-months) Biowin4 (Primary Survey Model) : 3.5295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3944 Biowin6 (MITI Non-Linear Model): 0.0341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5193 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): 2.84E-007 Pa (2.13E-009 mm Hg) Log Koa (Koawin est ): 17.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.6 Octanol/air (Koa) model: 1.03E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8067 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.477E+004 Log Koc: 4.651 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.218E-004 L/mol-sec Kb Half-Life at pH 8: 42.089 years Kb Half-Life at pH 7: 420.893 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.352 (BCF = 2247) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.182E+011 hours (4.923E+009 days) Half-Life from Model Lake : 1.289E+012 hours (5.371E+010 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 3.75e-005 0.758 1000 Water 6.77 900 1000 Soil 66.3 1.8e+003 1000 Sediment 26.9 8.1e+003 0 Persistence Time: 2.47e+003 hr
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