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5-{[3-(Ethoxycarbonyl)-5-isopropyl-2-thienyl]amino}-5-oxopentanoic acid
CCOC(=O)c1cc(sc1NC(=O)CCCC(=O)O)C(C)C
InChI=1S/C15H21NO5S/c1-4-21-15(20)10-8-11(9(2)3)22-14(10)16-12(17)6-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)
GSBMCHAATVWUES-UHFFFAOYSA-N
CSID:662277, http://www.chemspider.com/Chemical-Structure.662277.html (accessed 12:46, Aug 1, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.10 (Adapted Stein & Brown method) Melting Pt (deg C): 215.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-010 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 26.18 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 641.94 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 : 7.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.962E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -13.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1034 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8514 (weeks ) Biowin4 (Primary Survey Model) : 4.1268 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5870 Biowin6 (MITI Non-Linear Model): 0.4254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3153 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): 2.56E-006 Pa (1.92E-008 mm Hg) Log Koa (Koawin est ): 16.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 7.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3330 E-12 cm3/molecule-sec Half-Life = 0.802 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.92 Log Koc: 1.476 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: 2.94 (estimated) Volatilization from Water: Henry LC: 7.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.449E+012 hours (6.038E+010 days) Half-Life from Model Lake : 1.581E+013 hours (6.587E+011 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 8.57e-007 19.3 1000 Water 17 360 1000 Soil 82.7 720 1000 Sediment 0.254 3.24e+003 0 Persistence Time: 773 hr
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