Try beta.chemspider
ethyl 2-[[2-(1,3-dioxoisoindolin-2-yl)acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylate
CCOC(=O)c1c(c(sc1NC(=O)CN2C(=O)c3ccccc3C2=O)C)C
InChI=1S/C19H18N2O5S/c1-4-26-19(25)15-10(2)11(3)27-16(15)20-14(22)9-21-17(23)12-7-5-6-8-13(12)18(21)24/h5-8H,4,9H2,1-3H3,(H,20,22)
HWSRMOHVACUOEN-UHFFFAOYSA-N
CSID:1000407, http://www.chemspider.com/Chemical-Structure.1000407.html (accessed 10:29, May 9, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.75 (Adapted Stein & Brown method) Melting Pt (deg C): 284.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-015 (Modified Grain method) Subcooled liquid VP: 2.85E-012 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): 9.843 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.968E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -14.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0572 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2815 (weeks-months) Biowin4 (Primary Survey Model) : 3.5875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2479 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7128 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): 3.8E-010 Pa (2.85E-012 mm Hg) Log Koa (Koawin est ): 17.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E+003 Octanol/air (Koa) model: 2.96E+004 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 = 83.3366 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.540 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 : 107.7 Log Koc: 2.032 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 = 1.623 (BCF = 42.01) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.429E+012 hours (2.262E+011 days) Half-Life from Model Lake : 5.922E+013 hours (2.468E+012 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.00103 3.08 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.305 8.1e+003 0 Persistence Time: 1.77e+003 hr
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