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Bis(3-methylbutyl) 2,6-dimethyl-4-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OCCC(C)C)c2ccccc2)C(=O)OCCC(C)C
InChI=1S/C25H35NO4/c1-16(2)12-14-29-24(27)21-18(5)26-19(6)22(25(28)30-15-13-17(3)4)23(21)20-10-8-7-9-11-20/h7-11,16-17,23,26H,12-15H2,1-6H3
POPOYCKYMWZBTB-UHFFFAOYSA-N
CSID:950498, http://www.chemspider.com/Chemical-Structure.950498.html (accessed 09:48, Apr 26, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.10 (Adapted Stein & Brown method) Melting Pt (deg C): 175.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-009 (Modified Grain method) Subcooled liquid VP: 2.32E-007 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): 0.07776 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65165 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 : 1.79E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.444E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -8.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2356 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5373 (weeks-months) Biowin4 (Primary Survey Model) : 3.6886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3327 Biowin6 (MITI Non-Linear Model): 0.0905 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3116 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): 3.09E-005 Pa (2.32E-007 mm Hg) Log Koa (Koawin est ): 14.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.097 Octanol/air (Koa) model: 96.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.778 Mackay model : 0.886 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.9818 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.003 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): 0.832 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.024E+005 Log Koc: 5.010 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.317E-003 L/mol-sec Kb Half-Life at pH 8: 6.622 years Kb Half-Life at pH 7: 66.216 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.276 (BCF = 1.889e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 1.79E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.652E+006 hours (2.772E+005 days) Half-Life from Model Lake : 7.256E+007 hours (3.023E+006 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.00282 0.791 1000 Water 2.35 900 1000 Soil 40.8 1.8e+003 1000 Sediment 56.8 8.1e+003 0 Persistence Time: 3.53e+003 hr
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