2-Phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CCCC2=O)c3ccc4c(c3)OCO4)C(=O)OCCc5ccccc5
InChI=1S/C26H25NO5/c1-16-23(26(29)30-13-12-17-6-3-2-4-7-17)24(25-19(27-16)8-5-9-20(25)28)18-10-11-21-22(14-18)32-15-31-21/h2-4,6-7,10-11,14,24,27H,5,8-9,12-13,15H2,1H3
XHLFUYKINXKJKE-UHFFFAOYSA-N
CSID:2142733, http://www.chemspider.com/Chemical-Structure.2142733.html (accessed 17:47, Mar 28, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.34 (Adapted Stein & Brown method) Melting Pt (deg C): 242.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-012 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 31.76 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.256E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -11.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3650 Biowin2 (Non-Linear Model) : 0.0539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3176 (weeks-months) Biowin4 (Primary Survey Model) : 3.3921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0713 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8167 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): 8.8E-008 Pa (6.6E-010 mm Hg) Log Koa (Koawin est ): 14.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.1 Octanol/air (Koa) model: 183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 433.3377 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.772 Min Ozone Reaction: OVERALL Ozone Rate Constant = 30.683748 E-17 cm3/molecule-sec Half-Life = 0.037 Days (at 7E11 mol/cm3) Half-Life = 53.782 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1439 Log Koc: 3.158 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.410E-003 L/mol-sec Kb Half-Life at pH 8: 9.114 years Kb Half-Life at pH 7: 91.136 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.821 (BCF = 66.2) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 6.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.987E+010 hours (8.28E+008 days) Half-Life from Model Lake : 2.168E+011 hours (9.033E+009 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.000942 0.357 1000 Water 12.4 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.524 8.1e+003 0 Persistence Time: 1.74e+003 hr
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