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Dimethyl 2,6-dimethyl-4-[4-(2-methyl-2-propanyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(cc2)C(C)(C)C)C(=O)OC
InChI=1S/C21H27NO4/c1-12-16(19(23)25-6)18(17(13(2)22-12)20(24)26-7)14-8-10-15(11-9-14)21(3,4)5/h8-11,18,22H,1-7H3
RPAKOPLFCWVSOQ-UHFFFAOYSA-N
CSID:1252171, http://www.chemspider.com/Chemical-Structure.1252171.html (accessed 04:38, May 6, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.07 (Adapted Stein & Brown method) Melting Pt (deg C): 151.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-007 (Modified Grain method) Subcooled liquid VP: 2.85E-006 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): 6.837 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.301 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 : 4.78E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.004E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -8.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9503 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4271 (weeks-months) Biowin4 (Primary Survey Model) : 3.6112 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4631 Biowin6 (MITI Non-Linear Model): 0.1292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0028 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): 0.00038 Pa (2.85E-006 mm Hg) Log Koa (Koawin est ): 13.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00789 Octanol/air (Koa) model: 4.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.222 Mackay model : 0.387 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.8986 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.089 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7765 Log Koc: 3.890 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 = 2.835 (BCF = 683.2) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 4.78E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.316E+007 hours (9.649E+005 days) Half-Life from Model Lake : 2.526E+008 hours (1.053E+007 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.000428 0.817 1000 Water 9.82 900 1000 Soil 81.1 1.8e+003 1000 Sediment 9.04 8.1e+003 0 Persistence Time: 2e+003 hr
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