3-{3-Bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxo-1(2H)-pyridinyl}-N,4-dimethylbenzamide
Cc1ccc(cc1n2c(cc(c(c2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC
InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
KCAJXIDMCNPGHZ-UHFFFAOYSA-N
CSID:10796940, http://www.chemspider.com/Chemical-Structure.10796940.html (accessed 12:50, Sep 21, 2023)
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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.37 (Adapted Stein & Brown method) Melting Pt (deg C): 262.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-013 (Modified Grain method) Subcooled liquid VP: 4.74E-011 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): 1.099 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.743E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -10.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0182 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1675 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2795 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3822 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): 6.32E-009 Pa (4.74E-011 mm Hg) Log Koa (Koawin est ): 14.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 475 Octanol/air (Koa) model: 58.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.3993 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.027 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.685500 E-17 cm3/molecule-sec Half-Life = 0.311 Days (at 7E11 mol/cm3) Half-Life = 7.463 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7670 Log Koc: 3.885 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 = 1.968 (BCF = 92.86) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 2.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.351E+009 hours (1.813E+008 days) Half-Life from Model Lake : 4.746E+010 hours (1.978E+009 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.0113 3.34 1000 Water 5.74 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.559 3.89e+004 0 Persistence Time: 6e+003 hr
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