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Ethyl {3-hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CCOC(=O)CN1c2ccccc2C(C1=O)(CC(=O)c3ccc(cc3)C(C)C)O
InChI=1S/C23H25NO5/c1-4-29-21(26)14-24-19-8-6-5-7-18(19)23(28,22(24)27)13-20(25)17-11-9-16(10-12-17)15(2)3/h5-12,15,28H,4,13-14H2,1-3H3
USCSROFIXFFGIX-UHFFFAOYSA-N
CSID:2182866, http://www.chemspider.com/Chemical-Structure.2182866.html (accessed 07:02, Apr 24, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.80 (Adapted Stein & Brown method) Melting Pt (deg C): 232.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-014 (Modified Grain method) Subcooled liquid VP: 9.68E-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): 11.69 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 395.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.542E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -11.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8212 Biowin2 (Non-Linear Model) : 0.9286 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1018 (months ) Biowin4 (Primary Survey Model) : 3.4674 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3968 Biowin6 (MITI Non-Linear Model): 0.1473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2916 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): 1.29E-009 Pa (9.68E-012 mm Hg) Log Koa (Koawin est ): 14.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E+003 Octanol/air (Koa) model: 27.7 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 = 27.1079 E-12 cm3/molecule-sec Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.735 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 : 144.2 Log Koc: 2.159 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec Kb Half-Life at pH 8: 13.973 days Kb Half-Life at pH 7: 139.728 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.666 (BCF = 4.631) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 1.57E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.416E+009 hours (3.09E+008 days) Half-Life from Model Lake : 8.09E+010 hours (3.371E+009 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 0.0681 9.47 1000 Water 12.9 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.234 1.3e+004 0 Persistence Time: 2.19e+003 hr
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