1-{4-[2-(4-Morpholinyl)ethoxy]phenyl}-1,3,4,5,6,7-hexahydro-2H-indol-2-one
c1cc(ccc1N2C3=C(CCCC3)CC2=O)OCCN4CCOCC4
InChI=1S/C20H26N2O3/c23-20-15-16-3-1-2-4-19(16)22(20)17-5-7-18(8-6-17)25-14-11-21-9-12-24-13-10-21/h5-8H,1-4,9-15H2
KGFYKQNEASRBOT-UHFFFAOYSA-N
CSID:166552, http://www.chemspider.com/Chemical-Structure.166552.html (accessed 12:55, Mar 28, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.76 (Adapted Stein & Brown method) Melting Pt (deg C): 204.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.41E-010 (Modified Grain method) Subcooled liquid VP: 7.47E-008 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): 56.06 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5448.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.563E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -11.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3740 Biowin2 (Non-Linear Model) : 0.0713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0666 (months ) Biowin4 (Primary Survey Model) : 3.3385 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2411 Biowin6 (MITI Non-Linear Model): 0.0672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2957 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): 9.96E-006 Pa (7.47E-008 mm Hg) Log Koa (Koawin est ): 14.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.301 Octanol/air (Koa) model: 28.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.0497 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.501 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1501 Log Koc: 3.176 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.183 (BCF = 15.26) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 5.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.846E+010 hours (7.691E+008 days) Half-Life from Model Lake : 2.014E+011 hours (8.39E+009 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 5.86e-006 0.362 1000 Water 15.3 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.12 1.3e+004 0 Persistence Time: 2.32e+003 hr
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