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Ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-ethyl-3-thiophenecarboxylate
CCc1cc(c(s1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-])C(=O)OCC
InChI=1S/C16H15ClN2O5S/c1-3-10-8-12(16(21)24-4-2)15(25-10)18-14(20)11-7-9(19(22)23)5-6-13(11)17/h5-8H,3-4H2,1-2H3,(H,18,20)
VOIUSUOXVCSUHL-UHFFFAOYSA-N
CSID:1483612, http://www.chemspider.com/Chemical-Structure.1483612.html (accessed 04:30, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.77 (Adapted Stein & Brown method) Melting Pt (deg C): 232.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-011 (Modified Grain method) Subcooled liquid VP: 2.23E-009 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): 0.3088 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57503 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.121E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -12.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5168 Biowin2 (Non-Linear Model) : 0.5978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9881 (months ) Biowin4 (Primary Survey Model) : 3.3876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1104 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8129 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): 2.97E-007 Pa (2.23E-009 mm Hg) Log Koa (Koawin est ): 16.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 5.53E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7189 E-12 cm3/molecule-sec Half-Life = 1.870 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.443 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1036 Log Koc: 3.015 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 = 2.647 (BCF = 443.8) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 2.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.714E+010 hours (1.964E+009 days) Half-Life from Model Lake : 5.143E+011 hours (2.143E+010 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 6.72e-005 44.9 1000 Water 7.97 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.54 1.3e+004 0 Persistence Time: 3.03e+003 hr
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