Dimethyl 4-(2-chlorophenyl)-2,6-dimethyl-1-(2-nitrobenzyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1Cc2ccccc2N(=O)=O)C)C(=O)OC)c3ccccc3Cl)C(=O)OC
InChI=1S/C24H23ClN2O6/c1-14-20(23(28)32-3)22(17-10-6-7-11-18(17)25)21(24(29)33-4)15(2)26(14)13-16-9-5-8-12-19(16)27(30)31/h5-12,22H,13H2,1-4H3
VAVYUNPZDNCJHH-UHFFFAOYSA-N
CSID:14094834, http://www.chemspider.com/Chemical-Structure.14094834.html (accessed 03:54, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.64 (Adapted Stein & Brown method) Melting Pt (deg C): 230.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 0.004567 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.50455 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 : 9.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.551E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -12.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2337 Biowin2 (Non-Linear Model) : 0.1559 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7331 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9960 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2657 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6818 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): 4.03E-007 Pa (3.02E-009 mm Hg) Log Koa (Koawin est ): 18.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45 Octanol/air (Koa) model: 4.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.7895 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.020 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.295E+005 Log Koc: 5.361 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.800 (BCF = 6311) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 9.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.323E+011 hours (5.514E+009 days) Half-Life from Model Lake : 1.444E+012 hours (6.016E+010 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 4.72e-006 0.973 1000 Water 1.4 4.32e+003 1000 Soil 63.4 8.64e+003 1000 Sediment 35.2 3.89e+004 0 Persistence Time: 1.24e+004 hr
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