Dimethyl 2,6-dimethyl-4-(4-{[4-(2-methyl-2-propanyl)benzoyl]oxy}phenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(cc2)OC(=O)c3ccc(cc3)C(C)(C)C)C(=O)OC
InChI=1S/C28H31NO6/c1-16-22(26(31)33-6)24(23(17(2)29-16)27(32)34-7)18-10-14-21(15-11-18)35-25(30)19-8-12-20(13-9-19)28(3,4)5/h8-15,24,29H,1-7H3
VBMIZHYRQHYOFA-UHFFFAOYSA-N
CSID:1252164, http://www.chemspider.com/Chemical-Structure.1252164.html (accessed 22:22, Apr 17, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.00 (Adapted Stein & Brown method) Melting Pt (deg C): 231.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-011 (Modified Grain method) Subcooled liquid VP: 2.48E-009 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): 0.1541 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8035 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 : 1.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.035E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -11.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0673 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3019 (weeks-months) Biowin4 (Primary Survey Model) : 3.6669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4824 Biowin6 (MITI Non-Linear Model): 0.0796 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2071 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): 3.31E-007 Pa (2.48E-009 mm Hg) Log Koa (Koawin est ): 16.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07 Octanol/air (Koa) model: 2.3E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.6628 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.073 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.277E+006 Log Koc: 6.515 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.324E-001 L/mol-sec Kb Half-Life at pH 8: 60.575 days Kb Half-Life at pH 7: 1.658 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.644 (BCF = 4411) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 1.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+010 hours (4.676E+008 days) Half-Life from Model Lake : 1.224E+011 hours (5.102E+009 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.000288 0.996 1000 Water 4.75 900 1000 Soil 55.9 1.8e+003 1000 Sediment 39.3 8.1e+003 0 Persistence Time: 2.92e+003 hr
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