Try beta.chemspider
Dimethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxylate
COc1ccc(cc1OC)CCN2C=C(C(C(=C2)C(=O)OC)c3ccc4c(c3)OCO4)C(=O)OC
InChI=1S/C26H27NO8/c1-30-20-7-5-16(11-22(20)31-2)9-10-27-13-18(25(28)32-3)24(19(14-27)26(29)33-4)17-6-8-21-23(12-17)35-15-34-21/h5-8,11-14,24H,9-10,15H2,1-4H3
LTAWVILQNSOERY-UHFFFAOYSA-N
CSID:1079550, http://www.chemspider.com/Chemical-Structure.1079550.html (accessed 09:33, Jun 8, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.36 (Adapted Stein & Brown method) Melting Pt (deg C): 234.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-012 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.1389 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14526 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 : 7.22E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.260E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -15.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2984 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7785 (months ) Biowin4 (Primary Survey Model) : 3.4944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7302 Biowin6 (MITI Non-Linear Model): 0.4081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5181 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): 2.27E-007 Pa (1.7E-009 mm Hg) Log Koa (Koawin est ): 20.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.2 Octanol/air (Koa) model: 2.57E+007 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 = 210.9047 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.377E+005 Log Koc: 5.376 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 = 2.754 (BCF = 567.3) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 7.22E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.779E+014 hours (7.414E+012 days) Half-Life from Model Lake : 1.941E+015 hours (8.088E+013 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 2.59e-008 1.11 1000 Water 7.7 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.43 1.3e+004 0 Persistence Time: 3.09e+003 hr
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