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Ethyl 4,5-dimethyl-2-[({2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetoxy}acetyl)amino]-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)COC(=O)Cn2c3ccccc3nc2C(F)(F)F)C)C
InChI=1S/C21H20F3N3O5S/c1-4-31-19(30)17-11(2)12(3)33-18(17)26-15(28)10-32-16(29)9-27-14-8-6-5-7-13(14)25-20(27)21(22,23)24/h5-8H,4,9-10H2,1-3H3,(H,26,28)
VQMADAOSOBFRHS-UHFFFAOYSA-N
CSID:3472080, http://www.chemspider.com/Chemical-Structure.3472080.html (accessed 23:31, Jul 6, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.78 (Adapted Stein & Brown method) Melting Pt (deg C): 270.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-014 (Modified Grain method) Subcooled liquid VP: 1.76E-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): 0.1967 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.138E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -13.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6648 Biowin2 (Non-Linear Model) : 0.9226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6943 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4045 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5150 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): 2.35E-009 Pa (1.76E-011 mm Hg) Log Koa (Koawin est ): 17.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+003 Octanol/air (Koa) model: 2.16E+005 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 = 73.3618 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.750 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5084 Log Koc: 3.706 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.974 days Kb Half-Life at pH 7: 149.741 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.606 (BCF = 403.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 5.43E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.371E+012 hours (9.878E+010 days) Half-Life from Model Lake : 2.586E+013 hours (1.078E+012 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 8.44e-005 3.5 1000 Water 3.78 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 3.43 3.89e+004 0 Persistence Time: 8.35e+003 hr
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