1-Phenylethyl 2,6-dimethyl-5-nitro-4-(thieno[3,2-c]pyridin-3-yl)-1,4-dihydro-3-pyridinecarboxylate
CC1=C(C(C(=C(N1)C)[N+](=O)[O-])c2csc3c2cncc3)C(=O)OC(C)c4ccccc4
InChI=1S/C23H21N3O4S/c1-13-20(23(27)30-15(3)16-7-5-4-6-8-16)21(22(26(28)29)14(2)25-13)18-12-31-19-9-10-24-11-17(18)19/h4-12,15,21,25H,1-3H3
CCKMZRZDXWDKPS-UHFFFAOYSA-N
CSID:115006, http://www.chemspider.com/Chemical-Structure.115006.html (accessed 08:11, Dec 11, 2023)
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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.15 (Adapted Stein & Brown method) Melting Pt (deg C): 249.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-012 (Modified Grain method) Subcooled liquid VP: 2.73E-010 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): 1.426 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.228 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 : 1.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.018E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -14.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0510 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3486 (weeks-months) Biowin4 (Primary Survey Model) : 3.4280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1508 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2575 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-008 Pa (2.73E-010 mm Hg) Log Koa (Koawin est ): 18.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 82.4 Octanol/air (Koa) model: 1.21E+006 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 = 180.7132 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.710 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.133124 E-17 cm3/molecule-sec Half-Life = 0.141 Days (at 7E11 mol/cm3) Half-Life = 3.382 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 : 2.219E+006 Log Koc: 6.346 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.949E-003 L/mol-sec Kb Half-Life at pH 8: 11.269 years Kb Half-Life at pH 7: 112.692 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.662 (BCF = 459) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.053E+013 hours (4.389E+011 days) Half-Life from Model Lake : 1.149E+014 hours (4.788E+012 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 4.43e-006 1 1000 Water 10.3 900 1000 Soil 83.9 1.8e+003 1000 Sediment 5.75 8.1e+003 0 Persistence Time: 1.95e+003 hr
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