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2-(3-Oxo-1-{[4-(2-pyridinyl)-1-piperazinyl]acetyl}-2-piperazinyl)-N-phenylacetamide
c1ccc(cc1)NC(=O)CC2C(=O)NCCN2C(=O)CN3CCN(CC3)c4ccccn4
InChI=1S/C23H28N6O3/c30-21(26-18-6-2-1-3-7-18)16-19-23(32)25-10-11-29(19)22(31)17-27-12-14-28(15-13-27)20-8-4-5-9-24-20/h1-9,19H,10-17H2,(H,25,32)(H,26,30)
MFOIFLDIUYJYBZ-UHFFFAOYSA-N
CSID:12904085, http://www.chemspider.com/Chemical-Structure.12904085.html (accessed 15:23, May 11, 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) = -0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.24 (Adapted Stein & Brown method) Melting Pt (deg C): 311.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-017 (Modified Grain method) Subcooled liquid VP: 8.34E-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): 328 log Kow used: -0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.948E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.66 (KowWin est) Log Kaw used: -22.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7332 Biowin2 (Non-Linear Model) : 0.6455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3701 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2444 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1062 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6455 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): 1.11E-011 Pa (8.34E-014 mm Hg) Log Koa (Koawin est ): 22.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+005 Octanol/air (Koa) model: 5.35E+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 = 211.3949 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs 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 : 3.34E+005 Log Koc: 5.524 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: -0.66 (estimated) Volatilization from Water: Henry LC: 2.46E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.973E+021 hours (2.072E+020 days) Half-Life from Model Lake : 5.425E+022 hours (2.26E+021 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 5.76e-011 1.21 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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