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Ethyl 3-amino-4-methyl-2-thiophenecarboxylate
CCOC(=O)c1c(c(cs1)C)N
InChI=1S/C8H11NO2S/c1-3-11-8(10)7-6(9)5(2)4-12-7/h4H,3,9H2,1-2H3
KYEFUDJUFUFPDI-UHFFFAOYSA-N
CSID:13423575, http://www.chemspider.com/Chemical-Structure.13423575.html (accessed 23:40, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.59 (Adapted Stein & Brown method) Melting Pt (deg C): 88.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000419 (Modified Grain method) Subcooled liquid VP: 0.0017 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): 1599 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12102 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 : 9.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.387E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -6.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6545 Biowin2 (Non-Linear Model) : 0.9580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7202 (weeks-months) Biowin4 (Primary Survey Model) : 3.6325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4466 Biowin6 (MITI Non-Linear Model): 0.3261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2093 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): 0.227 Pa (0.0017 mm Hg) Log Koa (Koawin est ): 8.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-005 Octanol/air (Koa) model: 3.62E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000478 Mackay model : 0.00106 Octanol/air (Koa) model: 0.00289 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9740 E-12 cm3/molecule-sec Half-Life = 0.714 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.42 Log Koc: 1.549 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 = 0.663 (BCF = 4.6) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 9.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.165E+004 hours (3402 days) Half-Life from Model Lake : 8.908E+005 hours (3.712E+004 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.0922 17.1 1000 Water 28.3 900 1000 Soil 71.5 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.22e+003 hr
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