Try beta.chemspider
Dimethyl 4-(2-butoxyphenyl)-1-(4-fluorobenzyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CCCCOc1ccccc1C2C(=CN(C=C2C(=O)OC)Cc3ccc(cc3)F)C(=O)OC
InChI=1S/C26H28FNO5/c1-4-5-14-33-23-9-7-6-8-20(23)24-21(25(29)31-2)16-28(17-22(24)26(30)32-3)15-18-10-12-19(27)13-11-18/h6-13,16-17,24H,4-5,14-15H2,1-3H3
GDQDEMQPWVHIQE-UHFFFAOYSA-N
CSID:4318233, http://www.chemspider.com/Chemical-Structure.4318233.html (accessed 20:22, Apr 27, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.84 (Adapted Stein & Brown method) Melting Pt (deg C): 195.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-010 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 0.009796 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26116 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 : 2.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.027E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -11.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1598 Biowin2 (Non-Linear Model) : 0.0336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9810 (months ) Biowin4 (Primary Survey Model) : 3.6545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3403 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1947 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): 4.15E-006 Pa (3.11E-008 mm Hg) Log Koa (Koawin est ): 17.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.723 Octanol/air (Koa) model: 3.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.7572 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 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): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.056E+005 Log Koc: 5.485 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 = 3.952 (BCF = 8962) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 2.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.772E+009 hours (2.405E+008 days) Half-Life from Model Lake : 6.297E+010 hours (2.624E+009 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 2.11e-005 1.46 1000 Water 2.3 1.44e+003 1000 Soil 49.7 2.88e+003 1000 Sediment 48 1.3e+004 0 Persistence Time: 5.29e+003 hr
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