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(4-Ethoxyphenyl)[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]methanone
CCOc1ccc(cc1)C(=O)N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])OC
InChI=1S/C20H23N3O5/c1-3-28-16-6-4-15(5-7-16)20(24)22-12-10-21(11-13-22)18-9-8-17(27-2)14-19(18)23(25)26/h4-9,14H,3,10-13H2,1-2H3
HZIYUCYWPSPPKM-UHFFFAOYSA-N
CSID:3039434, http://www.chemspider.com/Chemical-Structure.3039434.html (accessed 19:06, May 16, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.01 (Adapted Stein & Brown method) Melting Pt (deg C): 221.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-011 (Modified Grain method) Subcooled liquid VP: 8.53E-009 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): 4.966 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.811E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -12.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5277 Biowin2 (Non-Linear Model) : 0.4980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7526 (months ) Biowin4 (Primary Survey Model) : 3.2550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0032 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9459 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): 1.14E-006 Pa (8.53E-009 mm Hg) Log Koa (Koawin est ): 15.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64 Octanol/air (Koa) model: 1.72E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.2381 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.455 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2660 Log Koc: 3.425 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 = 1.545 (BCF = 35.09) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 2.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.95E+011 hours (1.646E+010 days) Half-Life from Model Lake : 4.309E+012 hours (1.795E+011 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 2.3e-006 2.91 1000 Water 11.1 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.231 1.3e+004 0 Persistence Time: 2.64e+003 hr
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