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2-Ethyl 4-propyl 5-amino-3-methyl-2,4-thiophenedicarboxylate
CCCOC(=O)c1c(c(sc1N)C(=O)OCC)C
InChI=1S/C12H17NO4S/c1-4-6-17-11(14)8-7(3)9(18-10(8)13)12(15)16-5-2/h4-6,13H2,1-3H3
XETZILRZRLFFIY-UHFFFAOYSA-N
CSID:531342, http://www.chemspider.com/Chemical-Structure.531342.html (accessed 14:38, Apr 26, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.19 (Adapted Stein & Brown method) Melting Pt (deg C): 116.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.04E-006 (Modified Grain method) Subcooled liquid VP: 6.41E-005 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): 110.8 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2237.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.591E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -8.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7877 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6702 (weeks-months) Biowin4 (Primary Survey Model) : 3.7373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6252 Biowin6 (MITI Non-Linear Model): 0.4983 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4490 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): 0.00855 Pa (6.41E-005 mm Hg) Log Koa (Koawin est ): 10.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000351 Octanol/air (Koa) model: 0.021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0125 Mackay model : 0.0273 Octanol/air (Koa) model: 0.627 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.0727 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.465 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.63 Log Koc: 1.761 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.980E-002 L/mol-sec Kb Half-Life at pH 8: 114.932 days Kb Half-Life at pH 7: 3.147 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.292 (BCF = 19.59) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.688E+006 hours (3.62E+005 days) Half-Life from Model Lake : 9.478E+007 hours (3.949E+006 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.000911 4.93 1000 Water 15.3 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.67e+003 hr
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