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4-Fluoro-N-{4-[(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methoxy]phenyl}benzamide
Cc1c2ccccc2c3nnc(n3n1)COc4ccc(cc4)NC(=O)c5ccc(cc5)F
InChI=1S/C24H18FN5O2/c1-15-20-4-2-3-5-21(20)23-28-27-22(30(23)29-15)14-32-19-12-10-18(11-13-19)26-24(31)16-6-8-17(25)9-7-16/h2-13H,14H2,1H3,(H,26,31)
LZUCKSUQSPWRJA-UHFFFAOYSA-N
CSID:1244058, http://www.chemspider.com/Chemical-Structure.1244058.html (accessed 12:25, Jul 7, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.99 (Adapted Stein & Brown method) Melting Pt (deg C): 276.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-014 (Modified Grain method) Subcooled liquid VP: 7.9E-012 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): 0.03194 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.324E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -16.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1308 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6605 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1359 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0780 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): 1.05E-009 Pa (7.9E-012 mm Hg) Log Koa (Koawin est ): 21.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85E+003 Octanol/air (Koa) model: 2.52E+008 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 = 42.6534 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.009 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.102E+005 Log Koc: 5.323 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 = 2.637 (BCF = 433.2) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 5.1E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.373E+015 hours (9.889E+013 days) Half-Life from Model Lake : 2.589E+016 hours (1.079E+015 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 1.83e-007 6.02 1000 Water 3.74 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 3.75 3.89e+004 0 Persistence Time: 8.4e+003 hr
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