2-Chloro-1-(2,4-dichlorophenyl)-3-(1H-imidazol-1-yl)-2-phenyl-1-propanone
c1ccc(cc1)C(Cn2ccnc2)(C(=O)c3ccc(cc3Cl)Cl)Cl
InChI=1S/C18H13Cl3N2O/c19-14-6-7-15(16(20)10-14)17(24)18(21,11-23-9-8-22-12-23)13-4-2-1-3-5-13/h1-10,12H,11H2
GKTKUYJTDBCFPL-UHFFFAOYSA-N
CSID:114701, http://www.chemspider.com/Chemical-Structure.114701.html (accessed 11:20, Mar 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.37 (Adapted Stein & Brown method) Melting Pt (deg C): 209.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-010 (Modified Grain method) Subcooled liquid VP: 4.04E-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): 0.1883 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.178E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -8.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0416 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5612 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6979 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0788 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5148 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): 5.39E-006 Pa (4.04E-008 mm Hg) Log Koa (Koawin est ): 13.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.557 Octanol/air (Koa) model: 3.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.3242 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.033 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.369E+004 Log Koc: 4.527 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 = 2.370 (BCF = 234.4) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 2.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.162E+006 hours (2.151E+005 days) Half-Life from Model Lake : 5.631E+007 hours (2.346E+006 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00755 6.06 1000 Water 3 4.32e+003 1000 Soil 79.6 8.64e+003 1000 Sediment 17.3 3.89e+004 0 Persistence Time: 8.73e+003 hr
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