Try beta.chemspider
Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(N(C(=C(C1c2ccc(cc2)N(C)C)C(=O)OCC)C)c3ccccc3)C
InChI=1S/C27H32N2O4/c1-7-32-26(30)23-18(3)29(22-12-10-9-11-13-22)19(4)24(27(31)33-8-2)25(23)20-14-16-21(17-15-20)28(5)6/h9-17,25H,7-8H2,1-6H3
MXFXXNXJNDOJFD-UHFFFAOYSA-N
CSID:1369762, http://www.chemspider.com/Chemical-Structure.1369762.html (accessed 10:49, Apr 30, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.35 (Adapted Stein & Brown method) Melting Pt (deg C): 207.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-010 (Modified Grain method) Subcooled liquid VP: 1.59E-008 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): 0.007967 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1497 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.356E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -9.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6546 Biowin2 (Non-Linear Model) : 0.9387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9259 (months ) Biowin4 (Primary Survey Model) : 3.0188 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0610 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1174 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): 2.12E-006 Pa (1.59E-008 mm Hg) Log Koa (Koawin est ): 16.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 3.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.2650 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.505 Hrs 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): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.788E+004 Log Koc: 4.832 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 = 4.062 (BCF = 1.152e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 2.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.644E+008 hours (1.935E+007 days) Half-Life from Model Lake : 5.066E+009 hours (2.111E+008 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.000476 0.57 1000 Water 2.06 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 51 1.3e+004 0 Persistence Time: 5.36e+003 hr
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