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Ethyl 5-{2-[2-(4-methoxybenzoyl)hydrazino]-2-oxoethoxy}-2-methyl-1-benzofuran-3-carboxylate
CCOC(=O)c1c(oc2c1cc(cc2)OCC(=O)NNC(=O)c3ccc(cc3)OC)C
InChI=1S/C22H22N2O7/c1-4-29-22(27)20-13(2)31-18-10-9-16(11-17(18)20)30-12-19(25)23-24-21(26)14-5-7-15(28-3)8-6-14/h5-11H,4,12H2,1-3H3,(H,23,25)(H,24,26)
KETPLBFKFCDQBT-UHFFFAOYSA-N
CSID:1160301, http://www.chemspider.com/Chemical-Structure.1160301.html (accessed 20:04, Apr 29, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.97 (Adapted Stein & Brown method) Melting Pt (deg C): 285.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-015 (Modified Grain method) Subcooled liquid VP: 2.34E-012 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): 1.963 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 255.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.575E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -14.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.040 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0372 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2059 (months ) Biowin4 (Primary Survey Model) : 3.5472 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0034 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2170 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): 3.12E-010 Pa (2.34E-012 mm Hg) Log Koa (Koawin est ): 18.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+003 Octanol/air (Koa) model: 2.69E+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 = 93.2101 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.377 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 : 8943 Log Koc: 3.951 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 = 2.031 (BCF = 107.3) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 7.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.527E+013 hours (6.361E+011 days) Half-Life from Model Lake : 1.665E+014 hours (6.939E+012 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.000299 2.76 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.892 1.3e+004 0 Persistence Time: 2.83e+003 hr
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