Try beta.chemspider
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylate
CCOC(=O)c1c(c(sc1NC(=O)COc2cccc(c2C)C)C)C
InChI=1S/C19H23NO4S/c1-6-23-19(22)17-13(4)14(5)25-18(17)20-16(21)10-24-15-9-7-8-11(2)12(15)3/h7-9H,6,10H2,1-5H3,(H,20,21)
VDMIXJFXLGOLTN-UHFFFAOYSA-N
CSID:1001889, http://www.chemspider.com/Chemical-Structure.1001889.html (accessed 06:25, Jun 13, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.24 (Adapted Stein & Brown method) Melting Pt (deg C): 219.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.2053 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.173E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -10.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3104 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1289 (months ) Biowin4 (Primary Survey Model) : 3.5636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5921 Biowin6 (MITI Non-Linear Model): 0.3128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1829 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 15.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 668 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.0781 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2408 Log Koc: 3.382 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 = 3.276 (BCF = 1890) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 1.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.562E+008 hours (3.568E+007 days) Half-Life from Model Lake : 9.341E+009 hours (3.892E+008 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.000539 1.86 1000 Water 5.54 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 23.8 1.3e+004 0 Persistence Time: 3.68e+003 hr
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