3-Isopropyl 5-methyl 2-[(carbamoyloxy)methyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)COC(=O)N)C(=O)OC(C)C)c2cccc(c2Cl)Cl)C(=O)OC
InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)
WTOVRSWDBLIFHU-UHFFFAOYSA-N
CSID:59356, http://www.chemspider.com/Chemical-Structure.59356.html (accessed 03:03, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.41 (Adapted Stein & Brown method) Melting Pt (deg C): 215.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-010 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 13.04 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.27 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 : 9.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.121E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -15.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8014 Biowin2 (Non-Linear Model) : 0.9658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9587 (months ) Biowin4 (Primary Survey Model) : 3.4836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0565 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2733 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): 2.52E-006 Pa (1.89E-008 mm Hg) Log Koa (Koawin est ): 18.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19 Octanol/air (Koa) model: 2.16E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.0655 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.043 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): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.65E+004 Log Koc: 4.218 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.034E-003 L/mol-sec Kb Half-Life at pH 8: 2.734 years Kb Half-Life at pH 7: 27.338 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.023 (BCF = 105.3) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 9.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.3E+014 hours (5.417E+012 days) Half-Life from Model Lake : 1.418E+015 hours (5.91E+013 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 3.13e-009 0.983 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.869 1.3e+004 0 Persistence Time: 2.84e+003 hr
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