Dimethyl 2,6-dimethyl-4-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2)C(=O)OC
InChI=1S/C17H19NO4/c1-10-13(16(19)21-3)15(12-8-6-5-7-9-12)14(11(2)18-10)17(20)22-4/h5-9,15,18H,1-4H3
QDHIAGVDKRWZNF-UHFFFAOYSA-N
CSID:114940, http://www.chemspider.com/Chemical-Structure.114940.html (accessed 07:10, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.26 (Adapted Stein & Brown method) Melting Pt (deg C): 124.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-006 (Modified Grain method) Subcooled liquid VP: 2E-005 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): 630.8 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3343.5 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 : 1.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.270E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -9.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2890 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7853 (weeks ) Biowin4 (Primary Survey Model) : 3.8505 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5694 Biowin6 (MITI Non-Linear Model): 0.3486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6985 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00267 Pa (2E-005 mm Hg) Log Koa (Koawin est ): 11.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00113 Octanol/air (Koa) model: 0.155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.039 Mackay model : 0.0826 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.4731 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.102 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): 0.0608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1088 Log Koc: 3.037 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.364 (BCF = 23.13) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 1.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.494E+007 hours (2.289E+006 days) Half-Life from Model Lake : 5.993E+008 hours (2.497E+007 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.000345 0.82 1000 Water 17.9 360 1000 Soil 82 720 1000 Sediment 0.168 3.24e+003 0 Persistence Time: 761 hr
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