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(4-Benzyl-1-piperazinyl)[4-(dimethylamino)phenyl]methanone
CN(C)c1ccc(cc1)C(=O)N2CCN(CC2)Cc3ccccc3
InChI=1S/C20H25N3O/c1-21(2)19-10-8-18(9-11-19)20(24)23-14-12-22(13-15-23)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3
LKIFJNJBDORNCI-UHFFFAOYSA-N
CSID:688279, http://www.chemspider.com/Chemical-Structure.688279.html (accessed 05:26, Jun 13, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.50 (Adapted Stein & Brown method) Melting Pt (deg C): 188.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-009 (Modified Grain method) Subcooled liquid VP: 4.51E-007 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): 118.5 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1052.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.168E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -12.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5213 Biowin2 (Non-Linear Model) : 0.1766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9426 (months ) Biowin4 (Primary Survey Model) : 3.0154 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1951 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1687 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): 6.01E-005 Pa (4.51E-007 mm Hg) Log Koa (Koawin est ): 14.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0499 Octanol/air (Koa) model: 239 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.643 Mackay model : 0.8 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.0042 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.842 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9150 Log Koc: 3.961 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 = 0.993 (BCF = 9.838) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 3.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.646E+011 hours (1.102E+010 days) Half-Life from Model Lake : 2.886E+012 hours (1.203E+011 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 9.03e-008 0.795 1000 Water 19.2 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 0.099 1.3e+004 0 Persistence Time: 2.09e+003 hr
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