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1-Benzofuran-7-yl{1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}methanone
C1COCCN1CCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=C4OC=C5
InChI=1S/C23H22N2O3/c26-22(19-6-3-4-17-8-13-28-23(17)19)20-16-25(21-7-2-1-5-18(20)21)10-9-24-11-14-27-15-12-24/h1-8,13,16H,9-12,14-15H2
MITVBOWRUQYOMP-UHFFFAOYSA-N
CSID:8175062, http://www.chemspider.com/Chemical-Structure.8175062.html (accessed 23:19, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.71 (Adapted Stein & Brown method) Melting Pt (deg C): 223.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-011 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 2.861 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.817E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -12.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0235 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0858 (months ) Biowin4 (Primary Survey Model) : 2.9875 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1075 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2703 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): 9.15E-007 Pa (6.86E-009 mm Hg) Log Koa (Koawin est ): 16.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28 Octanol/air (Koa) model: 8.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 327.0392 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.548 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.207E+005 Log Koc: 5.082 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 = 1.241 (BCF = 17.44) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.789E+011 hours (1.579E+010 days) Half-Life from Model Lake : 4.134E+012 hours (1.722E+011 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 2.74e-006 0.785 1000 Water 9.01 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 2.85e+003 hr
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