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Ethyl 2-{[(2-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)COc3ccccc3C)CCCC2
InChI=1S/C20H23NO4S/c1-3-24-20(23)18-14-9-5-7-11-16(14)26-19(18)21-17(22)12-25-15-10-6-4-8-13(15)2/h4,6,8,10H,3,5,7,9,11-12H2,1-2H3,(H,21,22)
BMTFKRVVECHSOY-UHFFFAOYSA-N
CSID:855970, http://www.chemspider.com/Chemical-Structure.855970.html (accessed 00:13, Jul 6, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.25 (Adapted Stein & Brown method) Melting Pt (deg C): 228.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-011 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 0.09199 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.378E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -10.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2500 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1772 (months ) Biowin4 (Primary Survey Model) : 3.6148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3683 Biowin6 (MITI Non-Linear Model): 0.1530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6466 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): 5.23E-007 Pa (3.92E-009 mm Hg) Log Koa (Koawin est ): 15.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74 Octanol/air (Koa) model: 2.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.9453 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.324 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6039 Log Koc: 3.781 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 = 3.525 (BCF = 3348) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 9.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.233E+009 hours (5.136E+007 days) Half-Life from Model Lake : 1.345E+010 hours (5.602E+008 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.000977 2.65 1000 Water 4.12 1.44e+003 1000 Soil 61.2 2.88e+003 1000 Sediment 34.7 1.3e+004 0 Persistence Time: 4.23e+003 hr
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