Diallyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OCC=C)c2ccc(cc2)O)C(=O)OCC=C
InChI=1S/C21H23NO5/c1-5-11-26-20(24)17-13(3)22-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(23)10-8-15/h5-10,19,22-23H,1-2,11-12H2,3-4H3
QJVZBILKASKEGL-UHFFFAOYSA-N
CSID:2392218, http://www.chemspider.com/Chemical-Structure.2392218.html (accessed 13:08, Apr 19, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.77 (Adapted Stein & Brown method) Melting Pt (deg C): 187.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-010 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 86.74 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 886.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.923E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -12.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2443 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6692 (weeks-months) Biowin4 (Primary Survey Model) : 3.7871 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5580 Biowin6 (MITI Non-Linear Model): 0.2260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4264 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): 4.61E-006 Pa (3.46E-008 mm Hg) Log Koa (Koawin est ): 16.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.65 Octanol/air (Koa) model: 1.4E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.2459 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.619 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 23.443750 E-17 cm3/molecule-sec Half-Life = 0.049 Days (at 7E11 mol/cm3) Half-Life = 1.173 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.039E+004 Log Koc: 4.310 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.121E-002 L/mol-sec Kb Half-Life at pH 8: 1.959 years Kb Half-Life at pH 7: 19.587 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.297 (BCF = 198.1) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 3.32E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.39E+011 hours (1.412E+010 days) Half-Life from Model Lake : 3.698E+012 hours (1.541E+011 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 7.99e-007 0.602 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 2.02 8.1e+003 0 Persistence Time: 1.88e+003 hr
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