Try beta.chemspider
Isopropyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CCCC2=O)c3ccc(cc3)C(=O)OC)C(=O)OC(C)C
InChI=1S/C22H25NO5/c1-12(2)28-22(26)18-13(3)23-16-6-5-7-17(24)20(16)19(18)14-8-10-15(11-9-14)21(25)27-4/h8-12,19,23H,5-7H2,1-4H3
WXNOZWVRIJRBOE-UHFFFAOYSA-N
CSID:2123863, http://www.chemspider.com/Chemical-Structure.2123863.html (accessed 17:06, May 19, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.41 (Adapted Stein & Brown method) Melting Pt (deg C): 189.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-009 (Modified Grain method) Subcooled liquid VP: 1.21E-007 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): 81.87 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -11.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1287 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5593 (weeks-months) Biowin4 (Primary Survey Model) : 3.7050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4431 Biowin6 (MITI Non-Linear Model): 0.1581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3421 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): 1.61E-005 Pa (1.21E-007 mm Hg) Log Koa (Koawin est ): 14.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.186 Octanol/air (Koa) model: 238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.87 Mackay model : 0.937 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.8725 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.818 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): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2396 Log Koc: 3.379 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.082E-002 L/mol-sec Kb Half-Life at pH 8: 1.055 years Kb Half-Life at pH 7: 10.547 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.719 (BCF = 52.38) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 3.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.294E+010 hours (1.373E+009 days) Half-Life from Model Lake : 3.594E+011 hours (1.497E+010 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 2.71e-006 0.727 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.8e+003 hr
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