Try beta.chemspider
1-(2-Chloro-3,5-dimethoxyphenyl)-2-(4-fluorophenyl)-3-methyl-6-phenyl-4(1H)-pyridinone
Cc1c(=O)cc(n(c1c2ccc(cc2)F)c3cc(cc(c3Cl)OC)OC)c4ccccc4
InChI=1S/C26H21ClFNO3/c1-16-23(30)15-21(17-7-5-4-6-8-17)29(26(16)18-9-11-19(28)12-10-18)22-13-20(31-2)14-24(32-3)25(22)27/h4-15H,1-3H3
MYSNSNGSKLLDBP-UHFFFAOYSA-N
CSID:115634, http://www.chemspider.com/Chemical-Structure.115634.html (accessed 01:53, Apr 26, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.63 (Adapted Stein & Brown method) Melting Pt (deg C): 232.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-011 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 0.004887 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.587E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -11.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2656 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2199 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8957 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0816 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8207 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): 3E-007 Pa (2.25E-009 mm Hg) Log Koa (Koawin est ): 17.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 7.14E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1442 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec Half-Life = 0.073 Days (at 7E11 mol/cm3) Half-Life = 1.746 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.876E+005 Log Koc: 5.273 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 = 4.245 (BCF = 1.759e+004) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 2.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.619E+009 hours (2.341E+008 days) Half-Life from Model Lake : 6.13E+010 hours (2.554E+009 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.000125 0.658 1000 Water 0.858 4.32e+003 1000 Soil 55.5 8.64e+003 1000 Sediment 43.6 3.89e+004 0 Persistence Time: 1.38e+004 hr
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