Try beta.chemspider
3,5-Diethyl 4-{2-[(2-methoxybenzyl)amino]-2-oxoethyl} 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate
CCOC(=O)C1=C(NC(=C(C1C(=O)OCC(=O)NCc2ccccc2OC)C(=O)OCC)C)C
InChI=1S/C24H30N2O8/c1-6-32-22(28)19-14(3)26-15(4)20(23(29)33-7-2)21(19)24(30)34-13-18(27)25-12-16-10-8-9-11-17(16)31-5/h8-11,21,26H,6-7,12-13H2,1-5H3,(H,25,27)
MQCVLZUFNWYDHX-UHFFFAOYSA-N
CSID:3173042, http://www.chemspider.com/Chemical-Structure.3173042.html (accessed 18:36, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.94 (Adapted Stein & Brown method) Melting Pt (deg C): 259.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-013 (Modified Grain method) Subcooled liquid VP: 7.4E-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): 12.34 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -18.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5401 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4833 (weeks-months) Biowin4 (Primary Survey Model) : 4.1758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8267 Biowin6 (MITI Non-Linear Model): 0.4260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4696 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): 9.87E-009 Pa (7.4E-011 mm Hg) Log Koa (Koawin est ): 20.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 304 Octanol/air (Koa) model: 1E+008 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 = 150.8753 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.851 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 6.534E+004 Log Koc: 4.815 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.114E-001 L/mol-sec Kb Half-Life at pH 8: 72.038 days Kb Half-Life at pH 7: 1.972 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.037 (BCF = 10.89) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 1.09E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.17E+017 hours (4.875E+015 days) Half-Life from Model Lake : 1.276E+018 hours (5.319E+016 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 2.04e-009 0.889 1000 Water 18.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.55e+003 hr
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