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N-{4-[4-({[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}acetyl)-1-piperazinyl]phenyl}acetamide
CC(=O)NC1=CC=C(C=C1)N2CCN(CC2)C(=O)COC3=CC4=C(C=C3)NC=C4CCN
InChI=1S/C24H29N5O3/c1-17(30)27-19-2-4-20(5-3-19)28-10-12-29(13-11-28)24(31)16-32-21-6-7-23-22(14-21)18(8-9-25)15-26-23/h2-7,14-15,26H,8-13,16,25H2,1H3,(H,27,30)
KVIJKSNSHKOAJQ-UHFFFAOYSA-N
CSID:8541132, http://www.chemspider.com/Chemical-Structure.8541132.html (accessed 05:53, 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.28 (Adapted Stein & Brown method) Melting Pt (deg C): 299.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-016 (Modified Grain method) Subcooled liquid VP: 4.13E-013 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): 343.5 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 425.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.023E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -20.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0957 Biowin2 (Non-Linear Model) : 0.9805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7650 (months ) Biowin4 (Primary Survey Model) : 3.3941 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0016 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4121 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): 5.51E-011 Pa (4.13E-013 mm Hg) Log Koa (Koawin est ): 21.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E+004 Octanol/air (Koa) model: 8.39E+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 = 359.6617 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.412 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 : 1.648E+005 Log Koc: 5.217 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 = 0.500 (BCF = 3.162) log Kow used: 0.85 (estimated) Volatilization from Water: Henry LC: 5.06E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.415E+019 hours (1.006E+018 days) Half-Life from Model Lake : 2.634E+020 hours (1.098E+019 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.67e-009 0.714 1000 Water 44.9 1.44e+003 1000 Soil 55 2.88e+003 1000 Sediment 0.0934 1.3e+004 0 Persistence Time: 1.25e+003 hr
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