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2-(1-{[4-(2-Methoxyphenyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)-N-phenylacetamide
COc1ccccc1N2CCN(CC2)CC(=O)N3CCNC(=O)C3CC(=O)Nc4ccccc4
InChI=1S/C25H31N5O4/c1-34-22-10-6-5-9-20(22)29-15-13-28(14-16-29)18-24(32)30-12-11-26-25(33)21(30)17-23(31)27-19-7-3-2-4-8-19/h2-10,21H,11-18H2,1H3,(H,26,33)(H,27,31)
VNYFEDWQVKIQGS-UHFFFAOYSA-N
CSID:11755461, http://www.chemspider.com/Chemical-Structure.11755461.html (accessed 13:46, May 2, 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) = -0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.45 (Adapted Stein & Brown method) Melting Pt (deg C): 319.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-017 (Modified Grain method) Subcooled liquid VP: 2.7E-014 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): 62.62 log Kow used: -0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.262E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.04 (KowWin est) Log Kaw used: -21.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0058 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4620 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2984 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0366 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1881 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): 3.6E-012 Pa (2.7E-014 mm Hg) Log Koa (Koawin est ): 21.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+005 Octanol/air (Koa) model: 4.93E+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 = 311.1856 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.748 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 : 2.427E+005 Log Koc: 5.385 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: -0.04 (estimated) Volatilization from Water: Henry LC: 1.11E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.138E+020 hours (4.742E+018 days) Half-Life from Model Lake : 1.242E+021 hours (5.173E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.41e-009 0.825 1000 Water 53.2 4.32e+003 1000 Soil 46.7 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
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