Try beta.chemspider
Dimethyl 4-(2,5-dimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
COc1ccc(c(c1)C2C(=CNC=C2C(=O)OC)C(=O)OC)OC
InChI=1S/C17H19NO6/c1-21-10-5-6-14(22-2)11(7-10)15-12(16(19)23-3)8-18-9-13(15)17(20)24-4/h5-9,15,18H,1-4H3
IOYLQTANSWXSNP-UHFFFAOYSA-N
CSID:527848, http://www.chemspider.com/Chemical-Structure.527848.html (accessed 00:09, Jul 6, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.35 (Adapted Stein & Brown method) Melting Pt (deg C): 149.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-007 (Modified Grain method) Subcooled liquid VP: 4.65E-006 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): 2555 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3595.7 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 : 2.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.292E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -11.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4095 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5763 (weeks-months) Biowin4 (Primary Survey Model) : 3.9537 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8606 Biowin6 (MITI Non-Linear Model): 0.7137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8801 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): 0.00062 Pa (4.65E-006 mm Hg) Log Koa (Koawin est ): 13.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00484 Octanol/air (Koa) model: 12.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.149 Mackay model : 0.279 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.6630 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 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): 0.214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 417.5 Log Koc: 2.621 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 = 0.646 (BCF = 4.425) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 2.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.049E+010 hours (1.687E+009 days) Half-Life from Model Lake : 4.417E+011 hours (1.84E+010 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 3.36e-007 1.52 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.3e+003 hr
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