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Ethyl (2-amino-1,3-thiazol-4-yl)acetate
CCOC(=O)Cc1csc(n1)N
InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)
SHQNGLYXRFCPGZ-UHFFFAOYSA-N
CSID:94299, http://www.chemspider.com/Chemical-Structure.94299.html (accessed 12:59, Apr 25, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 309.30 (Adapted Stein & Brown method) Melting Pt (deg C): 103.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000205 (Modified Grain method) Subcooled liquid VP: 0.00119 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): 3239 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.551E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -9.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6540 Biowin2 (Non-Linear Model) : 0.9575 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7180 (weeks-months) Biowin4 (Primary Survey Model) : 3.6311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3465 Biowin6 (MITI Non-Linear Model): 0.2339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4593 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): 0.159 Pa (0.00119 mm Hg) Log Koa (Koawin est ): 11.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E-005 Octanol/air (Koa) model: 0.032 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000682 Mackay model : 0.00151 Octanol/air (Koa) model: 0.719 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7556 E-12 cm3/molecule-sec Half-Life = 1.858 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.91 Log Koc: 1.579 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.382 (BCF = 2.409) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 4.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.693E+008 hours (7.053E+006 days) Half-Life from Model Lake : 1.847E+009 hours (7.694E+007 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.58e-005 44.6 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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