Ethyl 2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CCN1CCN(CC1)CC(=O)Nc2c(c3c(s2)COC(C3)(C)C)C(=O)OCC
InChI=1S/C20H31N3O4S/c1-5-22-7-9-23(10-8-22)12-16(24)21-18-17(19(25)26-6-2)14-11-20(3,4)27-13-15(14)28-18/h5-13H2,1-4H3,(H,21,24)
PFQGPLOHTXEVFY-UHFFFAOYSA-N
CSID:1537650, http://www.chemspider.com/Chemical-Structure.1537650.html (accessed 06:11, Mar 29, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.58 (Adapted Stein & Brown method) Melting Pt (deg C): 234.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.2E-012 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 50.71 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80352 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.777E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -16.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0498 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5749 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8835 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0191 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1506 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): 2.24E-007 Pa (1.68E-009 mm Hg) Log Koa (Koawin est ): 18.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.4 Octanol/air (Koa) model: 5.2E+005 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 = 261.0743 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.498 Min 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 : 633.6 Log Koc: 2.802 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 = 0.852 (BCF = 7.117) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.792E+014 hours (4.08E+013 days) Half-Life from Model Lake : 1.068E+016 hours (4.451E+014 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 4.44e-009 0.983 1000 Water 22.8 4.32e+003 1000 Soil 77.1 8.64e+003 1000 Sediment 0.0949 3.89e+004 0 Persistence Time: 3.06e+003 hr
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