Try beta.chemspider
Diethyl 4-(2-ethoxyphenyl)-1-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylate
CCOc1ccccc1C2C(=CN(C=C2C(=O)OCC)C(C)C)C(=O)OCC
InChI=1S/C22H29NO5/c1-6-26-19-12-10-9-11-16(19)20-17(21(24)27-7-2)13-23(15(4)5)14-18(20)22(25)28-8-3/h9-15,20H,6-8H2,1-5H3
JOSXXMMCRJVCSV-UHFFFAOYSA-N
CSID:1255357, http://www.chemspider.com/Chemical-Structure.1255357.html (accessed 08:03, Apr 24, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.57 (Adapted Stein & Brown method) Melting Pt (deg C): 155.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2E-008 (Modified Grain method) Subcooled liquid VP: 1.33E-006 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): 0.1807 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8862 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 : 4.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.749E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -9.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8928 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2355 (months ) Biowin4 (Primary Survey Model) : 3.4672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4924 Biowin6 (MITI Non-Linear Model): 0.2316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8129 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): 0.000177 Pa (1.33E-006 mm Hg) Log Koa (Koawin est ): 14.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0169 Octanol/air (Koa) model: 163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.379 Mackay model : 0.575 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.1887 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.811 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.365E+004 Log Koc: 4.135 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 = 3.183 (BCF = 1523) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 4.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.853E+008 hours (1.189E+007 days) Half-Life from Model Lake : 3.112E+009 hours (1.297E+008 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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-005 1.43 1000 Water 6 1.44e+003 1000 Soil 74 2.88e+003 1000 Sediment 20 1.3e+004 0 Persistence Time: 3.55e+003 hr
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