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Dimethyl 1-(2-methoxyethyl)-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
COCCN1C=C(C(C(=C1)C(=O)OC)c2cccc(c2)[N+](=O)[O-])C(=O)OC
InChI=1S/C18H20N2O7/c1-25-8-7-19-10-14(17(21)26-2)16(15(11-19)18(22)27-3)12-5-4-6-13(9-12)20(23)24/h4-6,9-11,16H,7-8H2,1-3H3
SCZWDFXVVMWOIH-UHFFFAOYSA-N
CSID:1617647, http://www.chemspider.com/Chemical-Structure.1617647.html (accessed 23:21, May 14, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.84 (Adapted Stein & Brown method) Melting Pt (deg C): 175.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-008 (Modified Grain method) Subcooled liquid VP: 5.25E-007 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): 26.83 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3763.5 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 : 1.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.639E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -13.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1137 Biowin2 (Non-Linear Model) : 0.1467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1400 (months ) Biowin4 (Primary Survey Model) : 3.2880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1445 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1633 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): 7E-005 Pa (5.25E-007 mm Hg) Log Koa (Koawin est ): 15.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0429 Octanol/air (Koa) model: 776 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.608 Mackay model : 0.774 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.5165 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.894 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): 0.691 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 405.1 Log Koc: 2.608 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 = 0.935 (BCF = 8.604) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.114E+012 hours (4.64E+010 days) Half-Life from Model Lake : 1.215E+013 hours (5.062E+011 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 2.1e-008 1.56 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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