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1,4-Piperazinediylbis[(3-methylphenyl)methanone]
Cc1cccc(c1)C(=O)N2CCN(CC2)C(=O)c3cccc(c3)C
InChI=1S/C20H22N2O2/c1-15-5-3-7-17(13-15)19(23)21-9-11-22(12-10-21)20(24)18-8-4-6-16(2)14-18/h3-8,13-14H,9-12H2,1-2H3
ZAIWODDPZQMAOX-UHFFFAOYSA-N
CSID:638024, http://www.chemspider.com/Chemical-Structure.638024.html (accessed 11:46, Apr 24, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.32 (Adapted Stein & Brown method) Melting Pt (deg C): 203.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 146.5 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.012E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -10.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1237 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2286 (months ) Biowin4 (Primary Survey Model) : 3.6564 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2338 Biowin6 (MITI Non-Linear Model): 0.0767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2867 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): 1.08E-005 Pa (8.12E-008 mm Hg) Log Koa (Koawin est ): 12.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.277 Octanol/air (Koa) model: 0.432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.4705 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.400 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7303 Log Koc: 3.864 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 = 0.915 (BCF = 8.225) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.007E+008 hours (2.503E+007 days) Half-Life from Model Lake : 6.553E+009 hours (2.731E+008 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 0.000188 4.8 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.99e+003 hr
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