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Ethyl 4-{[(3-{[(6-methyl-1-benzofuran-3-yl)acetyl]amino}-1-benzofuran-2-yl)carbonyl]amino}benzoate
CCOC(=O)c1ccc(cc1)NC(=O)c2c(c3ccccc3o2)NC(=O)Cc4coc5c4ccc(c5)C
InChI=1S/C29H24N2O6/c1-3-35-29(34)18-9-11-20(12-10-18)30-28(33)27-26(22-6-4-5-7-23(22)37-27)31-25(32)15-19-16-36-24-14-17(2)8-13-21(19)24/h4-14,16H,3,15H2,1-2H3,(H,30,33)(H,31,32)
OFJWZRQEYBAVLZ-UHFFFAOYSA-N
CSID:11955988, http://www.chemspider.com/Chemical-Structure.11955988.html (accessed 14:31, Jun 17, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 756.15 (Adapted Stein & Brown method) Melting Pt (deg C): 332.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-018 (Modified Grain method) Subcooled liquid VP: 5.12E-015 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): 0.0005077 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00089013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.175E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -15.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2150 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9840 (months ) Biowin4 (Primary Survey Model) : 3.6341 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0338 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8201 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): 6.83E-013 Pa (5.12E-015 mm Hg) Log Koa (Koawin est ): 21.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E+006 Octanol/air (Koa) model: 3.19E+008 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 = 164.8108 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 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 : 1.138E+006 Log Koc: 6.056 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.559E-002 L/mol-sec Kb Half-Life at pH 8: 144.305 days Kb Half-Life at pH 7: 3.951 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.864 (BCF = 7308) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 1.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.154E+013 hours (3.397E+012 days) Half-Life from Model Lake : 8.895E+014 hours (3.706E+013 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 0.00978 1.56 1000 Water 2.92 1.44e+003 1000 Soil 45 2.88e+003 1000 Sediment 52.1 1.3e+004 0 Persistence Time: 4.27e+003 hr
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