Ethyl 5-isopropoxy-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CCOC(=O)C1=C(Nc2ccnc(c2C1c3ccccc3C(F)(F)F)OC(C)C)C
InChI=1S/C22H23F3N2O3/c1-5-29-21(28)17-13(4)27-16-10-11-26-20(30-12(2)3)19(16)18(17)14-8-6-7-9-15(14)22(23,24)25/h6-12,18,27H,5H2,1-4H3
XVXQOAYCEUDQTQ-UHFFFAOYSA-N
CSID:113726, http://www.chemspider.com/Chemical-Structure.113726.html (accessed 09:02, Apr 18, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.64 (Adapted Stein & Brown method) Melting Pt (deg C): 193.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-009 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 0.02434 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.086E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -9.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0006 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4152 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0772 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0988 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4371 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): 3.77E-005 Pa (2.83E-007 mm Hg) Log Koa (Koawin est ): 15.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0795 Octanol/air (Koa) model: 348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.864 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.3647 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.871 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.958E+005 Log Koc: 5.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.784 (BCF = 6075) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 1.14E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.053E+008 hours (4.388E+006 days) Half-Life from Model Lake : 1.149E+009 hours (4.787E+007 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 6.28e-005 1.19 1000 Water 1.44 4.32e+003 1000 Soil 63.7 8.64e+003 1000 Sediment 34.9 3.89e+004 0 Persistence Time: 1.23e+004 hr
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