Ethyl 5-(benzoyloxy)-1-(3,4-dimethylphenyl)-2-methyl-1H-indole-3-carboxylate
CCOC(=O)c1c(n(c2c1cc(cc2)OC(=O)c3ccccc3)c4ccc(c(c4)C)C)C
InChI=1S/C27H25NO4/c1-5-31-27(30)25-19(4)28(21-12-11-17(2)18(3)15-21)24-14-13-22(16-23(24)25)32-26(29)20-9-7-6-8-10-20/h6-16H,5H2,1-4H3
PKFPPCIQVFKNEM-UHFFFAOYSA-N
CSID:1465786, http://www.chemspider.com/Chemical-Structure.1465786.html (accessed 05:47, Mar 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.22 (Adapted Stein & Brown method) Melting Pt (deg C): 223.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-011 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 0.002981 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.717E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -11.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1845 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3323 (weeks-months) Biowin4 (Primary Survey Model) : 3.4882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3924 Biowin6 (MITI Non-Linear Model): 0.0970 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8207 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): 3.47E-007 Pa (2.6E-009 mm Hg) Log Koa (Koawin est ): 18.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65 Octanol/air (Koa) model: 4.71E+005 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 = 79.4987 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.615 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 : 1.565E+006 Log Koc: 6.195 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.458E-001 L/mol-sec Kb Half-Life at pH 8: 17.995 days Kb Half-Life at pH 7: 179.948 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.566 (BCF = 3.681e+004) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 8.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.374E+010 hours (5.725E+008 days) Half-Life from Model Lake : 1.499E+011 hours (6.246E+009 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.000152 3.23 1000 Water 1.87 900 1000 Soil 41.6 1.8e+003 1000 Sediment 56.6 8.1e+003 0 Persistence Time: 3.95e+003 hr
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