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Diethyl 1-(4-chlorobenzyl)-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=CN(C=C(C1c2cccs2)C(=O)OCC)Cc3ccc(cc3)Cl
InChI=1S/C22H22ClNO4S/c1-3-27-21(25)17-13-24(12-15-7-9-16(23)10-8-15)14-18(22(26)28-4-2)20(17)19-6-5-11-29-19/h5-11,13-14,20H,3-4,12H2,1-2H3
YTLPSYGUFZPPFC-UHFFFAOYSA-N
CSID:3336888, http://www.chemspider.com/Chemical-Structure.3336888.html (accessed 10:14, Jun 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.67 (Adapted Stein & Brown method) Melting Pt (deg C): 197.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-010 (Modified Grain method) Subcooled liquid VP: 5E-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): 0.02453 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -10.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5573 Biowin2 (Non-Linear Model) : 0.7978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9888 (months ) Biowin4 (Primary Survey Model) : 3.1606 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1400 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3083 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): 6.67E-006 Pa (5E-008 mm Hg) Log Koa (Koawin est ): 16.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.45 Octanol/air (Koa) model: 3.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.7283 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.912 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.236E+005 Log Koc: 5.092 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.715 (BCF = 5194) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 9.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.282E+009 hours (5.343E+007 days) Half-Life from Model Lake : 1.399E+010 hours (5.828E+008 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 6.6e-005 1.58 1000 Water 3.18 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 41.3 1.3e+004 0 Persistence Time: 4.73e+003 hr
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