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N-(5-bromo-2-pyridyl)-2-[4-(o-tolyl)piperazin-1-yl]acetamide
Cc1ccccc1N2CCN(CC2)CC(=O)Nc3ccc(cn3)Br
InChI=1S/C18H21BrN4O/c1-14-4-2-3-5-16(14)23-10-8-22(9-11-23)13-18(24)21-17-7-6-15(19)12-20-17/h2-7,12H,8-11,13H2,1H3,(H,20,21,24)
SPXCTSNELVYIFV-UHFFFAOYSA-N
CSID:12765939, http://www.chemspider.com/Chemical-Structure.12765939.html (accessed 17:36, May 23, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.90 (Adapted Stein & Brown method) Melting Pt (deg C): 221.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-011 (Modified Grain method) Subcooled liquid VP: 8.58E-009 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): 6.193 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9594.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.558E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -15.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1516 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3500 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6747 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1285 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7343 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): 1.14E-006 Pa (8.58E-009 mm Hg) Log Koa (Koawin est ): 18.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62 Octanol/air (Koa) model: 4.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.7173 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.042 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.887E+004 Log Koc: 4.590 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 = 1.789 (BCF = 61.49) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 2.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.833E+013 hours (2.014E+012 days) Half-Life from Model Lake : 5.273E+014 hours (2.197E+013 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 7e-009 0.868 1000 Water 5.65 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.291 3.89e+004 0 Persistence Time: 7.09e+003 hr
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