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{2-[Benzyl(2-thienylmethyl)amino]-2-oxoethoxy}acetate
[O-]C(=O)COCC(=O)N(Cc1ccccc1)Cc2sccc2
InChI=1S/C16H17NO4S/c18-15(11-21-12-16(19)20)17(10-14-7-4-8-22-14)9-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,20)/p-1
FYINGPPJWYENNQ-UHFFFAOYSA-M
CSID:5525883, http://www.chemspider.com/Chemical-Structure.5525883.html (accessed 13:40, Jun 16, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.61 (Adapted Stein & Brown method) Melting Pt (deg C): 205.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-010 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 316.5 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5513.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.097E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -13.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6591 Biowin2 (Non-Linear Model) : 0.5443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8171 (weeks ) Biowin4 (Primary Survey Model) : 3.9731 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1244 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3102 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): 8.95E-006 Pa (6.71E-008 mm Hg) Log Koa (Koawin est ): 15.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.335 Octanol/air (Koa) model: 387 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.2506 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.2 Log Koc: 2.210 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 8.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256E+012 hours (5.234E+010 days) Half-Life from Model Lake : 1.37E+013 hours (5.71E+011 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 3.17e-007 4.26 1000 Water 26.1 360 1000 Soil 73.8 720 1000 Sediment 0.0718 3.24e+003 0 Persistence Time: 678 hr
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