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N-{2-[(4-Benzyl-1-piperazinyl)carbonyl]phenyl}benzamide
c1ccc(cc1)CN2CCN(CC2)C(=O)c3ccccc3NC(=O)c4ccccc4
InChI=1S/C25H25N3O2/c29-24(21-11-5-2-6-12-21)26-23-14-8-7-13-22(23)25(30)28-17-15-27(16-18-28)19-20-9-3-1-4-10-20/h1-14H,15-19H2,(H,26,29)
HWAKTEHNSQLDBP-UHFFFAOYSA-N
CSID:2240268, http://www.chemspider.com/Chemical-Structure.2240268.html (accessed 00:43, May 18, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.01 (Adapted Stein & Brown method) Melting Pt (deg C): 263.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-013 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 4.272 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.99E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.292E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -14.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0286 Biowin2 (Non-Linear Model) : 0.9836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9971 (months ) Biowin4 (Primary Survey Model) : 3.4040 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1697 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7616 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): 5.72E-009 Pa (4.29E-011 mm Hg) Log Koa (Koawin est ): 17.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 524 Octanol/air (Koa) model: 1.5E+005 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 = 138.4159 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.927 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 : 4.4E+004 Log Koc: 4.643 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 = 1.877 (BCF = 75.41) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 8.99E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+013 hours (5.424E+011 days) Half-Life from Model Lake : 1.42E+014 hours (5.917E+012 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 1.64e-005 1.85 1000 Water 9.51 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.561 1.3e+004 0 Persistence Time: 2.79e+003 hr
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