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Ethyl 5-methyl-2-({4-[4-(2-methyl-2-propanyl)phenoxy]butanoyl}amino)-4-phenyl-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)CCCOc2ccc(cc2)C(C)(C)C)C)c3ccccc3
InChI=1S/C28H33NO4S/c1-6-32-27(31)25-24(20-11-8-7-9-12-20)19(2)34-26(25)29-23(30)13-10-18-33-22-16-14-21(15-17-22)28(3,4)5/h7-9,11-12,14-17H,6,10,13,18H2,1-5H3,(H,29,30)
DWXBCVUTYLOFSC-UHFFFAOYSA-N
CSID:1309905, http://www.chemspider.com/Chemical-Structure.1309905.html (accessed 16:59, May 5, 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) = 7.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.71 (Adapted Stein & Brown method) Melting Pt (deg C): 276.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-014 (Modified Grain method) Subcooled liquid VP: 8.03E-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): 0.0002614 log Kow used: 7.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00028342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.259E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.69 (KowWin est) Log Kaw used: -11.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0343 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9022 (months ) Biowin4 (Primary Survey Model) : 3.4502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3332 Biowin6 (MITI Non-Linear Model): 0.0438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9429 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): 1.07E-009 Pa (8.03E-012 mm Hg) Log Koa (Koawin est ): 19.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E+003 Octanol/air (Koa) model: 6.14E+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 = 88.6905 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.447 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.987E+005 Log Koc: 5.698 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 = 3.864 (BCF = 7309) log Kow used: 7.69 (estimated) Volatilization from Water: Henry LC: 4.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.677E+010 hours (1.115E+009 days) Half-Life from Model Lake : 2.92E+011 hours (1.217E+010 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0119 2.89 1000 Water 1.28 1.44e+003 1000 Soil 37.1 2.88e+003 1000 Sediment 61.6 1.3e+004 0 Persistence Time: 5.46e+003 hr
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