Dimethyl 4-(3,4-dimethoxyphenyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxylate
COc1ccc(cc1OC)C2C(=CN(C=C2C(=O)OC)CC3CCCO3)C(=O)OC
InChI=1S/C22H27NO7/c1-26-18-8-7-14(10-19(18)27-2)20-16(21(24)28-3)12-23(11-15-6-5-9-30-15)13-17(20)22(25)29-4/h7-8,10,12-13,15,20H,5-6,9,11H2,1-4H3
VDDQSIHHCRCFPL-UHFFFAOYSA-N
CSID:2209830, http://www.chemspider.com/Chemical-Structure.2209830.html (accessed 09:59, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.45 (Adapted Stein & Brown method) Melting Pt (deg C): 180.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-009 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 10.76 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 499.66 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 : 8.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.863E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -14.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6630 Biowin2 (Non-Linear Model) : 0.9906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1025 (months ) Biowin4 (Primary Survey Model) : 3.4913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6147 Biowin6 (MITI Non-Linear Model): 0.2372 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9239 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): 2.03E-005 Pa (1.52E-007 mm Hg) Log Koa (Koawin est ): 17.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.148 Octanol/air (Koa) model: 3.83E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.7681 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.710 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): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 631.5 Log Koc: 2.800 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 = 1.415 (BCF = 25.99) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 8.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.358E+013 hours (5.658E+011 days) Half-Life from Model Lake : 1.481E+014 hours (6.172E+012 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 3.84e-009 1.27 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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