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Ethyl 2-{[(3,4-diethoxyphenyl)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CCOc1ccc(cc1OCC)CC(=O)Nc2c(c(c(s2)C)C)C(=O)OCC
InChI=1S/C21H27NO5S/c1-6-25-16-10-9-15(11-17(16)26-7-2)12-18(23)22-20-19(21(24)27-8-3)13(4)14(5)28-20/h9-11H,6-8,12H2,1-5H3,(H,22,23)
CYJUJQIEBZNWSR-UHFFFAOYSA-N
CSID:897674, http://www.chemspider.com/Chemical-Structure.897674.html (accessed 04:03, Jul 4, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.51 (Adapted Stein & Brown method) Melting Pt (deg C): 236.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-012 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.2876 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.382E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -12.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3667 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0483 (months ) Biowin4 (Primary Survey Model) : 3.6457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5679 Biowin6 (MITI Non-Linear Model): 0.2676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5163 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): 1.88E-007 Pa (1.41E-009 mm Hg) Log Koa (Koawin est ): 16.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16 Octanol/air (Koa) model: 1.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.9837 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3694 Log Koc: 3.568 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.900 (BCF = 795) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 1.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.776E+010 hours (2.823E+009 days) Half-Life from Model Lake : 7.392E+011 hours (3.08E+010 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 7.3e-005 2.07 1000 Water 7.23 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 3.2e+003 hr
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