Try beta.chemspider
Dimethyl 1-(3,4-dimethylphenyl)-4-(3-methoxy-2-propoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CCCOc1c(cccc1OC)C2C(=CN(C=C2C(=O)OC)c3ccc(c(c3)C)C)C(=O)OC
InChI=1S/C27H31NO6/c1-7-13-34-25-20(9-8-10-23(25)31-4)24-21(26(29)32-5)15-28(16-22(24)27(30)33-6)19-12-11-17(2)18(3)14-19/h8-12,14-16,24H,7,13H2,1-6H3
CXVMLCBWQYMQKT-UHFFFAOYSA-N
CSID:1660770, http://www.chemspider.com/Chemical-Structure.1660770.html (accessed 03:22, Jul 2, 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) = 5.65 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): 0.01773 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.921E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -10.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0968 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8552 (months ) Biowin4 (Primary Survey Model) : 3.2946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5556 Biowin6 (MITI Non-Linear Model): 0.1645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3499 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 ): 16.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36 Octanol/air (Koa) model: 9.18E+003 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 = 134.2851 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 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 : 2.45E+004 Log Koc: 4.389 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 = 3.651 (BCF = 4482) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 2.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.326E+009 hours (1.803E+008 days) Half-Life from Model Lake : 4.72E+010 hours (1.966E+009 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.000167 1.65 1000 Water 3.47 1.44e+003 1000 Soil 57.3 2.88e+003 1000 Sediment 39.2 1.3e+004 0 Persistence Time: 4.57e+003 hr
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