Try beta.chemspider
6,8-Dichloro-3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}-4H-chromen-4-one
Cc1cccc(c1C)N2CCN(CC2)Cc3coc4c(c3=O)cc(cc4Cl)Cl
InChI=1S/C22H22Cl2N2O2/c1-14-4-3-5-20(15(14)2)26-8-6-25(7-9-26)12-16-13-28-22-18(21(16)27)10-17(23)11-19(22)24/h3-5,10-11,13H,6-9,12H2,1-2H3
AXHAJKOQLFNSKW-UHFFFAOYSA-N
CSID:2122161, http://www.chemspider.com/Chemical-Structure.2122161.html (accessed 07:34, May 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.11 (Adapted Stein & Brown method) Melting Pt (deg C): 215.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-010 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 1.638 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.034E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -10.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3156 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2401 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2994 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3233 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6966 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): 2.56E-006 Pa (1.92E-008 mm Hg) Log Koa (Koawin est ): 15.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 520 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 376.4288 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.458 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.278355 E-17 cm3/molecule-sec Half-Life = 0.896 Days (at 7E11 mol/cm3) Half-Life = 21.515 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4367 Log Koc: 3.640 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 = 3.062 (BCF = 1152) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 8.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.333E+009 hours (5.556E+007 days) Half-Life from Model Lake : 1.455E+010 hours (6.061E+008 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 8.68e-005 0.661 1000 Water 3.1 4.32e+003 1000 Soil 85.1 8.64e+003 1000 Sediment 11.8 3.89e+004 0 Persistence Time: 9.12e+003 hr
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