[4-(4-Aminophenyl)-1-piperazinyl](3,5-dimethoxyphenyl)methanone
COc1cc(cc(c1)OC)C(=O)N2CCN(CC2)c3ccc(cc3)N
InChI=1S/C19H23N3O3/c1-24-17-11-14(12-18(13-17)25-2)19(23)22-9-7-21(8-10-22)16-5-3-15(20)4-6-16/h3-6,11-13H,7-10,20H2,1-2H3
QGQXBKKOPPLRIS-UHFFFAOYSA-N
CSID:12899842, http://www.chemspider.com/Chemical-Structure.12899842.html (accessed 18:35, Mar 28, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.30 (Adapted Stein & Brown method) Melting Pt (deg C): 210.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-010 (Modified Grain method) Subcooled liquid VP: 3.61E-008 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): 251.5 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.99E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.930E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -15.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6200 Biowin2 (Non-Linear Model) : 0.7718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8845 (months ) Biowin4 (Primary Survey Model) : 3.3185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1083 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0356 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): 4.81E-006 Pa (3.61E-008 mm Hg) Log Koa (Koawin est ): 17.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.623 Octanol/air (Koa) model: 3.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.4476 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1984 Log Koc: 3.298 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 = 0.601 (BCF = 3.993) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 8.99E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.203E+014 hours (5.014E+012 days) Half-Life from Model Lake : 1.313E+015 hours (5.47E+013 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 2.65e-009 1.04 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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