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Ethyl 2-(benzoylamino)-4,5-dimethyl-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)c2ccccc2)C)C
InChI=1S/C16H17NO3S/c1-4-20-16(19)13-10(2)11(3)21-15(13)17-14(18)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,18)
MOKIAAUVWBHHKQ-UHFFFAOYSA-N
CSID:495170, http://www.chemspider.com/Chemical-Structure.495170.html (accessed 15:12, Jun 14, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.39 (Adapted Stein & Brown method) Melting Pt (deg C): 197.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-009 (Modified Grain method) Subcooled liquid VP: 1.71E-007 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): 5.056 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.045E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -9.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2249 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4871 (weeks-months) Biowin4 (Primary Survey Model) : 3.7123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4538 Biowin6 (MITI Non-Linear Model): 0.2251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6160 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): 2.28E-005 Pa (1.71E-007 mm Hg) Log Koa (Koawin est ): 13.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 7.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.826 Mackay model : 0.913 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.4928 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.7 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 = 2.335 (BCF = 216.1) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 6.91E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.476E+008 hours (6.149E+006 days) Half-Life from Model Lake : 1.61E+009 hours (6.708E+007 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.000389 3.86 1000 Water 11 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.26 8.1e+003 0 Persistence Time: 1.88e+003 hr
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