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3,5-Dimethyl 4-{2-oxo-2-[(3-sulfamoylphenyl)amino]ethyl} 2,6-dimethyl-1,4-dihydro-3,4,5-pyridinetricarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)C(=O)OCC(=O)Nc2cccc(c2)S(=O)(=O)N)C(=O)OC
InChI=1S/C20H23N3O9S/c1-10-15(18(25)30-3)17(16(11(2)22-10)19(26)31-4)20(27)32-9-14(24)23-12-6-5-7-13(8-12)33(21,28)29/h5-8,17,22H,9H2,1-4H3,(H,23,24)(H2,21,28,29)
CLVVUOYMXCQABO-UHFFFAOYSA-N
CSID:10922759, http://www.chemspider.com/Chemical-Structure.10922759.html (accessed 11:20, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.45 (Adapted Stein & Brown method) Melting Pt (deg C): 284.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-015 (Modified Grain method) Subcooled liquid VP: 2.73E-012 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): 465.1 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2903e+005 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 : 2.54E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.931E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -20.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4048 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5260 (weeks-months) Biowin4 (Primary Survey Model) : 4.0887 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5672 Biowin6 (MITI Non-Linear Model): 0.0707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3265 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): 3.64E-010 Pa (2.73E-012 mm Hg) Log Koa (Koawin est ): 21.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+003 Octanol/air (Koa) model: 5.42E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.2840 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.123 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2864 Log Koc: 3.457 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.116E-001 L/mol-sec Kb Half-Life at pH 8: 71.890 days Kb Half-Life at pH 7: 1.968 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.36 (estimated) Volatilization from Water: Henry LC: 2.54E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.058E+019 hours (2.107E+018 days) Half-Life from Model Lake : 5.518E+020 hours (2.299E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.34e-010 1.02 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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