5-[1-(2,4-Difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2-isopropyl-1-isoindolinone
Cc1c(nnn1c2ccc(cc2F)F)c3ccc4c(c3)CN(C4=O)C(C)C
InChI=1S/C20H18F2N4O/c1-11(2)25-10-14-8-13(4-6-16(14)20(25)27)19-12(3)26(24-23-19)18-7-5-15(21)9-17(18)22/h4-9,11H,10H2,1-3H3
KKZVYGIANGOHBS-UHFFFAOYSA-N
CSID:13116617, http://www.chemspider.com/Chemical-Structure.13116617.html (accessed 11:13, Apr 18, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.15 (Adapted Stein & Brown method) Melting Pt (deg C): 209.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-010 (Modified Grain method) Subcooled liquid VP: 4.09E-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): 3.473 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.295E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -13.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7830 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4421 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1679 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0554 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): 5.45E-006 Pa (4.09E-008 mm Hg) Log Koa (Koawin est ): 16.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.55 Octanol/air (Koa) model: 2.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.2523 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.857500 E-17 cm3/molecule-sec Half-Life = 0.106 Days (at 7E11 mol/cm3) Half-Life = 2.533 Hrs 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 : 1.535E+006 Log Koc: 6.186 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 = 2.131 (BCF = 135.2) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.914E+011 hours (3.297E+010 days) Half-Life from Model Lake : 8.633E+012 hours (3.597E+011 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 7.68e-008 0.871 1000 Water 4.46 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.801 3.89e+004 0 Persistence Time: 7.81e+003 hr
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