{6-Bromo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl}(4-methoxyphenyl)methanone
CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)Br)C(=O)C4=CC=C(C=C4)OC
InChI=1S/C23H25BrN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3
DUYGSAPQVOBOCS-UHFFFAOYSA-N
CSID:8044390, http://www.chemspider.com/Chemical-Structure.8044390.html (accessed 09:23, Dec 2, 2023)
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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.92 (Adapted Stein & Brown method) Melting Pt (deg C): 230.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-011 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 1.656 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.251E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -13.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0603 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6335 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7230 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0250 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2573 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): 3.73E-007 Pa (2.8E-009 mm Hg) Log Koa (Koawin est ): 18.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04 Octanol/air (Koa) model: 2.86E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.7575 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 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 : 3.82E+004 Log Koc: 4.582 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 = 1.990 (BCF = 97.79) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 7.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.567E+012 hours (6.53E+010 days) Half-Life from Model Lake : 1.71E+013 hours (7.123E+011 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 6.07e-007 1.04 1000 Water 3.49 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 6.44 3.89e+004 0 Persistence Time: 8.68e+003 hr
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