N-{1-[4-(1H-Indol-3-yl)-4-oxobutyl]-4-piperidinyl}benzamide
c1ccc(cc1)C(=O)NC2CCN(CC2)CCCC(=O)c3c[nH]c4c3cccc4
InChI=1S/C24H27N3O2/c28-23(21-17-25-22-10-5-4-9-20(21)22)11-6-14-27-15-12-19(13-16-27)26-24(29)18-7-2-1-3-8-18/h1-5,7-10,17,19,25H,6,11-16H2,(H,26,29)
FGLOLYFPEYTOJZ-UHFFFAOYSA-N
CSID:151553, http://www.chemspider.com/Chemical-Structure.151553.html (accessed 14:57, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.11 (Adapted Stein & Brown method) Melting Pt (deg C): 262.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-013 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 3.1 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.984E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -17.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7019 Biowin2 (Non-Linear Model) : 0.3301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0289 (months ) Biowin4 (Primary Survey Model) : 3.1859 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0347 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2973 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): 6.41E-009 Pa (4.81E-011 mm Hg) Log Koa (Koawin est ): 20.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 468 Octanol/air (Koa) model: 2.38E+008 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 = 265.9163 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.961 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 : 1.703E+005 Log Koc: 5.231 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 = 1.219 (BCF = 16.54) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 9.6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.204E+016 hours (5.015E+014 days) Half-Life from Model Lake : 1.313E+017 hours (5.471E+015 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 1.54e-008 0.965 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.85e+003 hr
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