Try beta.chemspider
Ethyl 2-[(2,4-dimethoxybenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxylate
CCc1c(sc(c1C(=O)OCC)NC(=O)c2ccc(cc2OC)OC)C
InChI=1S/C19H23NO5S/c1-6-13-11(3)26-18(16(13)19(22)25-7-2)20-17(21)14-9-8-12(23-4)10-15(14)24-5/h8-10H,6-7H2,1-5H3,(H,20,21)
TZTPIYAOWIPOIF-UHFFFAOYSA-N
CSID:873588, http://www.chemspider.com/Chemical-Structure.873588.html (accessed 03:57, Jul 4, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.30 (Adapted Stein & Brown method) Melting Pt (deg C): 225.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-011 (Modified Grain method) Subcooled liquid VP: 5.56E-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): 0.5032 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.909E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -11.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3253 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1851 (months ) Biowin4 (Primary Survey Model) : 3.7547 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5115 Biowin6 (MITI Non-Linear Model): 0.2069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2761 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): 7.41E-007 Pa (5.56E-009 mm Hg) Log Koa (Koawin est ): 16.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05 Octanol/air (Koa) model: 7.28E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.5582 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.5 Log Koc: 2.676 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 = 2.837 (BCF = 687.5) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 3.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.544E+010 hours (1.476E+009 days) Half-Life from Model Lake : 3.866E+011 hours (1.611E+010 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 3.31e-005 1.25 1000 Water 7.47 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 9.08 1.3e+004 0 Persistence Time: 3.14e+003 hr
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