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4-(4-Chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)-1-piperazinyl]-1-butanone
Cc1cc(ccc1OCCCC(=O)N2CCN(CC2)c3cccc(c3)Cl)Cl
InChI=1S/C21H24Cl2N2O2/c1-16-14-18(23)7-8-20(16)27-13-3-6-21(26)25-11-9-24(10-12-25)19-5-2-4-17(22)15-19/h2,4-5,7-8,14-15H,3,6,9-13H2,1H3
SZUWWPJQEWCUSM-UHFFFAOYSA-N
CSID:1570622, http://www.chemspider.com/Chemical-Structure.1570622.html (accessed 02:07, Apr 27, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.27 (Adapted Stein & Brown method) Melting Pt (deg C): 213.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-010 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 0.08344 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.632E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -11.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3803 Biowin2 (Non-Linear Model) : 0.0290 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4438 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8554 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0758 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8750 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): 3.4E-006 Pa (2.55E-008 mm Hg) Log Koa (Koawin est ): 16.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.882 Octanol/air (Koa) model: 6.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.3351 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.724 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.62E+004 Log Koc: 4.821 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 = 3.375 (BCF = 2369) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.951E+009 hours (2.896E+008 days) Half-Life from Model Lake : 7.583E+010 hours (3.16E+009 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 1.12e-005 1.45 1000 Water 2.37 4.32e+003 1000 Soil 76.1 8.64e+003 1000 Sediment 21.5 3.89e+004 0 Persistence Time: 1.03e+004 hr
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