Try beta.chemspider
3,5-Dimethyl 4-{2-[(2-methyl-2-propanyl)amino]-2-oxoethyl} 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)C(=O)OCC(=O)NC(C)(C)C)C(=O)OC
InChI=1S/C18H26N2O7/c1-9-12(15(22)25-6)14(13(10(2)19-9)16(23)26-7)17(24)27-8-11(21)20-18(3,4)5/h14,19H,8H2,1-7H3,(H,20,21)
VNKKENCHCYZTGO-UHFFFAOYSA-N
CSID:3723383, http://www.chemspider.com/Chemical-Structure.3723383.html (accessed 02:35, May 18, 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.15 (Adapted Stein & Brown method) Melting Pt (deg C): 208.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-010 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 743.2 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.284E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -15.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2681 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5328 (weeks-months) Biowin4 (Primary Survey Model) : 4.0782 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8979 Biowin6 (MITI Non-Linear Model): 0.5648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1353 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): 5.77E-006 Pa (4.33E-008 mm Hg) Log Koa (Koawin est ): 16.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.52 Octanol/air (Koa) model: 1.41E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.6312 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 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): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2675 Log Koc: 3.427 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.116E-001 L/mol-sec Kb Half-Life at pH 8: 71.890 days Kb Half-Life at pH 7: 1.968 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.85 (estimated) Volatilization from Water: Henry LC: 3.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.791E+014 hours (1.58E+013 days) Half-Life from Model Lake : 4.136E+015 hours (1.723E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.16e-009 1 1000 Water 42.1 900 1000 Soil 57.8 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
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