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ethyl 4-(2-furyl)-2-[[2-(1-naphthyl)acetyl]amino]thiophene-3-carboxylate
CCOC(=O)c1c(csc1NC(=O)Cc2cccc3c2cccc3)c4ccco4
InChI=1S/C23H19NO4S/c1-2-27-23(26)21-18(19-11-6-12-28-19)14-29-22(21)24-20(25)13-16-9-5-8-15-7-3-4-10-17(15)16/h3-12,14H,2,13H2,1H3,(H,24,25)
NAHZSKBDDNSPQF-UHFFFAOYSA-N
CSID:1000737, http://www.chemspider.com/Chemical-Structure.1000737.html (accessed 14:12, Jun 16, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.78 (Adapted Stein & Brown method) Melting Pt (deg C): 262.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-013 (Modified Grain method) Subcooled liquid VP: 5.21E-011 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): 0.09056 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.835E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -12.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9935 Biowin2 (Non-Linear Model) : 0.9900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3143 (weeks-months) Biowin4 (Primary Survey Model) : 3.6286 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0608 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7850 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): 6.95E-009 Pa (5.21E-011 mm Hg) Log Koa (Koawin est ): 17.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 432 Octanol/air (Koa) model: 6.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.1929 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.993 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.82E+005 Log Koc: 5.260 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 = 3.353 (BCF = 2254) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.815E+010 hours (2.839E+009 days) Half-Life from Model Lake : 7.434E+011 hours (3.098E+010 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00276 1.99 1000 Water 6.9 900 1000 Soil 65.7 1.8e+003 1000 Sediment 27.4 8.1e+003 0 Persistence Time: 2.42e+003 hr
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