Try beta.chemspider
4-(1-{[4-(3-Chlorophenyl)-1-piperazinyl]methyl}-1H-indol-3-yl)-1-(4-morpholinyl)-1-butanone
c1ccc2c(c1)c(cn2CN3CCN(CC3)c4cccc(c4)Cl)CCCC(=O)N5CCOCC5
InChI=1S/C27H33ClN4O2/c28-23-6-4-7-24(19-23)30-13-11-29(12-14-30)21-32-20-22(25-8-1-2-9-26(25)32)5-3-10-27(33)31-15-17-34-18-16-31/h1-2,4,6-9,19-20H,3,5,10-18,21H2
GMRAHEIKAKPMCC-UHFFFAOYSA-N
CSID:17485905, http://www.chemspider.com/Chemical-Structure.17485905.html (accessed 06:14, Jun 1, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.37 (Adapted Stein & Brown method) Melting Pt (deg C): 266.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-014 (Modified Grain method) Subcooled liquid VP: 2.92E-011 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): 0.367 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.130E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -17.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1569 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2822 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5395 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4300 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.4038 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): 3.89E-009 Pa (2.92E-011 mm Hg) Log Koa (Koawin est ): 21.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 771 Octanol/air (Koa) model: 1.27E+009 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 = 482.8301 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.950 Min 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 : 5.822E+005 Log Koc: 5.765 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 = 2.376 (BCF = 237.6) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 4.61E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.786E+016 hours (1.161E+015 days) Half-Life from Model Lake : 3.039E+017 hours (1.266E+016 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 4.36e-009 0.532 1000 Water 4.06 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.7 3.89e+004 0 Persistence Time: 8.11e+003 hr
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