Try beta.chemspider
(4-Bromophenyl)(4-phenyl-1-piperazinyl)methanone
c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(cc3)Br
InChI=1S/C17H17BrN2O/c18-15-8-6-14(7-9-15)17(21)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h1-9H,10-13H2
VUGGYVNFDYIAQO-UHFFFAOYSA-N
CSID:665471, http://www.chemspider.com/Chemical-Structure.665471.html (accessed 16:27, Apr 29, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.12 (Adapted Stein & Brown method) Melting Pt (deg C): 179.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-006 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): 9.387 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.287E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -9.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6058 Biowin2 (Non-Linear Model) : 0.2135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0132 (months ) Biowin4 (Primary Survey Model) : 3.1184 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0465 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9274 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): 0.000144 Pa (1.08E-006 mm Hg) Log Koa (Koawin est ): 13.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0208 Octanol/air (Koa) model: 4.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.429 Mackay model : 0.625 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.4621 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3917 Log Koc: 3.593 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 = 1.868 (BCF = 73.81) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 2.89E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.764E+008 hours (1.568E+007 days) Half-Life from Model Lake : 4.106E+009 hours (1.711E+008 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 2.82e-005 1.33 1000 Water 9.54 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.549 1.3e+004 0 Persistence Time: 2.79e+003 hr
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