Ethyl 2-amino-5-propyl-3-thiophenecarboxylate
CCCc1cc(c(s1)N)C(=O)OCC
InChI=1S/C10H15NO2S/c1-3-5-7-6-8(9(11)14-7)10(12)13-4-2/h6H,3-5,11H2,1-2H3
LSUJHERAEYXQKQ-UHFFFAOYSA-N
CSID:2643873, http://www.chemspider.com/Chemical-Structure.2643873.html (accessed 12:07, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.83 (Adapted Stein & Brown method) Melting Pt (deg C): 105.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.38E-005 (Modified Grain method) Subcooled liquid VP: 0.000395 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): 166.7 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1175 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 : 1.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.074E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6411 Biowin2 (Non-Linear Model) : 0.9387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6582 (weeks-months) Biowin4 (Primary Survey Model) : 3.5921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3158 Biowin6 (MITI Non-Linear Model): 0.1796 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4057 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): 0.0527 Pa (0.000395 mm Hg) Log Koa (Koawin est ): 8.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7E-005 Octanol/air (Koa) model: 0.000196 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00205 Mackay model : 0.00454 Octanol/air (Koa) model: 0.0155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8948 E-12 cm3/molecule-sec Half-Life = 0.829 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.954 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00329 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.6 Log Koc: 2.092 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 = 1.419 (BCF = 26.24) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 1.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.972E+004 hours (2071 days) Half-Life from Model Lake : 5.425E+005 hours (2.26E+004 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.114 19.9 1000 Water 15.1 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.201 8.1e+003 0 Persistence Time: 1.55e+003 hr
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