Try beta.chemspider
2-Ethoxy-2-oxoethyl [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
CCOC(=O)COC(=O)Cc1c(n(c2c1cc(cc2)OC)C(=O)c3ccc(cc3)Cl)C
InChI=1S/C23H22ClNO6/c1-4-30-22(27)13-31-21(26)12-18-14(2)25(20-10-9-17(29-3)11-19(18)20)23(28)15-5-7-16(24)8-6-15/h5-11H,4,12-13H2,1-3H3
LJPQBEUXEDLQEJ-UHFFFAOYSA-N
CSID:169849, http://www.chemspider.com/Chemical-Structure.169849.html (accessed 17:53, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.66 (Adapted Stein & Brown method) Melting Pt (deg C): 219.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-011 (Modified Grain method) Subcooled liquid VP: 6.12E-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): 0.1042 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.836E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -11.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9434 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0842 (months ) Biowin4 (Primary Survey Model) : 3.4400 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4234 Biowin6 (MITI Non-Linear Model): 0.0854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3132 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): 8.16E-007 Pa (6.12E-009 mm Hg) Log Koa (Koawin est ): 15.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68 Octanol/air (Koa) model: 2.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.6305 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.144E+004 Log Koc: 4.058 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.134E+001 L/mol-sec Kb Half-Life at pH 8: 6.144 hours Kb Half-Life at pH 7: 2.560 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.082 (BCF = 1207) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.507E+009 hours (2.295E+008 days) Half-Life from Model Lake : 6.007E+010 hours (2.503E+009 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000188 1.25 1000 Water 6.51 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.39e+003 hr
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