Try beta.chemspider
Dimethyl 1,2,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1C)C)C(=O)OC)c2ccccc2C(F)(F)F)C(=O)OC
InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-8-6-7-9-13(12)19(20,21)22/h6-9,16H,1-5H3
KOTIEURILWQMQP-UHFFFAOYSA-N
CSID:1054292, http://www.chemspider.com/Chemical-Structure.1054292.html (accessed 01:45, May 16, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.52 (Adapted Stein & Brown method) Melting Pt (deg C): 126.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-006 (Modified Grain method) Subcooled liquid VP: 2.2E-005 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): 0.425 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.49 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 : 3.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.552E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -7.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2424 Biowin2 (Non-Linear Model) : 0.1692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7898 (months ) Biowin4 (Primary Survey Model) : 3.1216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2516 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7560 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): 0.00293 Pa (2.2E-005 mm Hg) Log Koa (Koawin est ): 12.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00102 Octanol/air (Koa) model: 0.743 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0356 Mackay model : 0.0756 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.0418 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.0556 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.038E+004 Log Koc: 4.309 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 = 2.871 (BCF = 742.5) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 3.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.247E+006 hours (1.353E+005 days) Half-Life from Model Lake : 3.543E+007 hours (1.476E+006 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00151 1.36 1000 Water 7.51 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.08e+003 hr
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