Dimethyl 1-[4-(methoxycarbonyl)phenyl]-4-(2,4,5-trimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
COc1cc(c(cc1OC)OC)C2C(=CN(C=C2C(=O)OC)c3ccc(cc3)C(=O)OC)C(=O)OC
InChI=1S/C26H27NO9/c1-31-20-12-22(33-3)21(32-2)11-17(20)23-18(25(29)35-5)13-27(14-19(23)26(30)36-6)16-9-7-15(8-10-16)24(28)34-4/h7-14,23H,1-6H3
AAZDVCDFVXPTTQ-UHFFFAOYSA-N
CSID:1642291, http://www.chemspider.com/Chemical-Structure.1642291.html (accessed 16:47, Mar 28, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.78 (Adapted Stein & Brown method) Melting Pt (deg C): 236.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-012 (Modified Grain method) Subcooled liquid VP: 1.39E-009 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): 0.3568 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.339E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -14.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2784 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0164 (months ) Biowin4 (Primary Survey Model) : 3.6917 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8185 Biowin6 (MITI Non-Linear Model): 0.4470 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4676 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): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 18.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 8.99E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.5796 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.034E+004 Log Koc: 4.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.861E-003 L/mol-sec Kb Half-Life at pH 8: 4.518 years Kb Half-Life at pH 7: 45.184 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.292 (BCF = 195.9) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 5.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.521E+013 hours (1.05E+012 days) Half-Life from Model Lake : 2.75E+014 hours (1.146E+013 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.44e-007 0.977 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.97 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight