Try beta.chemspider
- Charge
4-{[3-(Ethoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxobutanoate
CCOC(=O)c1cc(sc1NC(=O)CCC(=O)[O-])C
InChI=1S/C12H15NO5S/c1-3-18-12(17)8-6-7(2)19-11(8)13-9(14)4-5-10(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)/p-1
GVDPQPOUNNCBEI-UHFFFAOYSA-M
CSID:3931663, http://www.chemspider.com/Chemical-Structure.3931663.html (accessed 07:38, May 8, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.28 (Adapted Stein & Brown method) Melting Pt (deg C): 202.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-009 (Modified Grain method) Subcooled liquid VP: 9.68E-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): 724.4 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.685E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -13.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1234 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9444 (weeks ) Biowin4 (Primary Survey Model) : 4.1875 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7132 Biowin6 (MITI Non-Linear Model): 0.6203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1580 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.29E-005 Pa (9.68E-008 mm Hg) Log Koa (Koawin est ): 15.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.232 Octanol/air (Koa) model: 667 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8526 E-12 cm3/molecule-sec Half-Life = 1.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.54 (estimated) Volatilization from Water: Henry LC: 3.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.17E+012 hours (1.321E+011 days) Half-Life from Model Lake : 3.458E+013 hours (1.441E+012 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 8.6e-008 29 1000 Water 28.6 360 1000 Soil 71.3 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 656 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight