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Ethyl 2-acetamido-7-(diacetylamino)-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2cccc(c2sc1NC(=O)C)N(C(=O)C)C(=O)C
InChI=1S/C17H18N2O5S/c1-5-24-17(23)14-12-7-6-8-13(19(10(3)21)11(4)22)15(12)25-16(14)18-9(2)20/h6-8H,5H2,1-4H3,(H,18,20)
JZQKDJZVVRCVDV-UHFFFAOYSA-N
CSID:850445, http://www.chemspider.com/Chemical-Structure.850445.html (accessed 10:01, Apr 26, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.47 (Adapted Stein & Brown method) Melting Pt (deg C): 260.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-013 (Modified Grain method) Subcooled liquid VP: 6.36E-011 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): 166 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.855E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -14.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9593 Biowin2 (Non-Linear Model) : 0.9904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4843 (weeks-months) Biowin4 (Primary Survey Model) : 3.7593 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1801 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1385 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): 8.48E-009 Pa (6.36E-011 mm Hg) Log Koa (Koawin est ): 14.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 354 Octanol/air (Koa) model: 64.7 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 = 28.9800 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.429 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 : 8953 Log Koc: 3.952 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 = 0.500 (BCF = 3.162) log Kow used: 0.22 (estimated) Volatilization from Water: Henry LC: 1.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.237E+012 hours (3.016E+011 days) Half-Life from Model Lake : 7.895E+013 hours (3.29E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.32e-005 8.86 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 987 hr
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