Dimethyl 4-(3-hydroxyphenyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxylate
COC(=O)C1=CN(C=C(C1c2cccc(c2)O)C(=O)OC)CC3CCCO3
InChI=1S/C20H23NO6/c1-25-19(23)16-11-21(10-15-7-4-8-27-15)12-17(20(24)26-2)18(16)13-5-3-6-14(22)9-13/h3,5-6,9,11-12,15,18,22H,4,7-8,10H2,1-2H3
HJIWXKDTUCXAKG-UHFFFAOYSA-N
CSID:2190727, http://www.chemspider.com/Chemical-Structure.2190727.html (accessed 17:20, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.98 (Adapted Stein & Brown method) Melting Pt (deg C): 178.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method) Subcooled liquid VP: 4.97E-008 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): 97.97 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.269E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -15.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5360 Biowin2 (Non-Linear Model) : 0.8454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3725 (weeks-months) Biowin4 (Primary Survey Model) : 3.4403 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4269 Biowin6 (MITI Non-Linear Model): 0.1222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1355 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): 6.63E-006 Pa (4.97E-008 mm Hg) Log Koa (Koawin est ): 18.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.453 Octanol/air (Koa) model: 9.55E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.1861 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1977 Log Koc: 3.296 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 = 1.318 (BCF = 20.82) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 2.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.318E+014 hours (1.799E+013 days) Half-Life from Model Lake : 4.711E+015 hours (1.963E+014 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 4.81e-010 1.09 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.69e+003 hr
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