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Cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)c3ccccc3)c4cccc(c4)[N+](=O)[O-])C(=O)OC5CCCC5
InChI=1S/C28H28N2O5/c1-17-25(28(32)35-22-12-5-6-13-22)26(19-10-7-11-21(14-19)30(33)34)27-23(29-17)15-20(16-24(27)31)18-8-3-2-4-9-18/h2-4,7-11,14,20,22,26,29H,5-6,12-13,15-16H2,1H3
DXDVEZKIUPAIRZ-UHFFFAOYSA-N
CSID:2139339, http://www.chemspider.com/Chemical-Structure.2139339.html (accessed 12:35, May 21, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.58 (Adapted Stein & Brown method) Melting Pt (deg C): 265.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.04E-014 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 0.03544 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036396 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 : 1.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -13.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7898 Biowin2 (Non-Linear Model) : 0.8145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9998 (months ) Biowin4 (Primary Survey Model) : 3.1754 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2008 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9844 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): 4.61E-009 Pa (3.46E-011 mm Hg) Log Koa (Koawin est ): 19.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 650 Octanol/air (Koa) model: 4.18E+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 = 170.5456 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 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 : 7.509E+005 Log Koc: 5.876 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 = 3.897 (BCF = 7894) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.498E+011 hours (3.958E+010 days) Half-Life from Model Lake : 1.036E+013 hours (4.317E+011 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.000163 0.7 1000 Water 2.48 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 46.9 1.3e+004 0 Persistence Time: 5.14e+003 hr
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