Try beta.chemspider
Dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
Cc1ccc(c(c1)C2C(=CN(C=C2C(=O)OC)CCc3ccc(c(c3)OC)OC)C(=O)OC)C
InChI=1S/C27H31NO6/c1-17-7-8-18(2)20(13-17)25-21(26(29)33-5)15-28(16-22(25)27(30)34-6)12-11-19-9-10-23(31-3)24(14-19)32-4/h7-10,13-16,25H,11-12H2,1-6H3
RMDKTDSXMKTOTF-UHFFFAOYSA-N
CSID:1101412, http://www.chemspider.com/Chemical-Structure.1101412.html (accessed 04:28, Jul 4, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.16 (Adapted Stein & Brown method) Melting Pt (deg C): 219.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-011 (Modified Grain method) Subcooled liquid VP: 6.69E-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): 0.02303 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15327 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 : 7.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.479E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -12.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1515 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7803 (months ) Biowin4 (Primary Survey Model) : 3.2261 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4504 Biowin6 (MITI Non-Linear Model): 0.1017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4977 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): 8.92E-007 Pa (6.69E-009 mm Hg) Log Koa (Koawin est ): 18.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36 Octanol/air (Koa) model: 2.63E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.6623 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.057E+005 Log Koc: 5.024 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 = 3.549 (BCF = 3540) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 7.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.671E+011 hours (6.962E+009 days) Half-Life from Model Lake : 1.823E+012 hours (7.595E+010 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 4.59e-006 1.28 1000 Water 3.97 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 35.3 1.3e+004 0 Persistence Time: 4.33e+003 hr
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