Try beta.chemspider
Diethyl 2,6-dimethyl-4-[2-(1-piperidinyl)-3-quinolinyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(NC(=C(C1c2cc3ccccc3nc2N4CCCCC4)C(=O)OCC)C)C
InChI=1S/C27H33N3O4/c1-5-33-26(31)22-17(3)28-18(4)23(27(32)34-6-2)24(22)20-16-19-12-8-9-13-21(19)29-25(20)30-14-10-7-11-15-30/h8-9,12-13,16,24,28H,5-7,10-11,14-15H2,1-4H3
OGCHLWHBCMBLRE-UHFFFAOYSA-N
CSID:1174498, http://www.chemspider.com/Chemical-Structure.1174498.html (accessed 13:30, May 8, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.91 (Adapted Stein & Brown method) Melting Pt (deg C): 242.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-012 (Modified Grain method) Subcooled liquid VP: 6.38E-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): 0.09486 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 366.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.813E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -14.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8784 Biowin2 (Non-Linear Model) : 0.9829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1499 (months ) Biowin4 (Primary Survey Model) : 3.3236 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1994 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1427 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): 8.51E-008 Pa (6.38E-010 mm Hg) Log Koa (Koawin est ): 20.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.3 Octanol/air (Koa) model: 8.57E+007 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 = 340.3426 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.628 Min 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.946E+005 Log Koc: 5.952 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.915 (BCF = 8218) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 6.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.843E+013 hours (7.679E+011 days) Half-Life from Model Lake : 2.011E+014 hours (8.377E+012 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 4.04e-007 0.478 1000 Water 2.42 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 47.1 1.3e+004 0 Persistence Time: 5.21e+003 hr
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