Try beta.chemspider
5-[1-(2-Fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-2-isopropyl-1-isoindolinone
CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C
InChI=1S/C19H18FN5O/c1-11(2)24-10-14-9-13(6-7-15(14)19(24)26)17-12(3)25(23-22-17)16-5-4-8-21-18(16)20/h4-9,11H,10H2,1-3H3
ZUWMBBZBDLJVHD-UHFFFAOYSA-N
CSID:9500547, http://www.chemspider.com/Chemical-Structure.9500547.html (accessed 08:31, Apr 30, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.26 (Adapted Stein & Brown method) Melting Pt (deg C): 213.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-010 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 67.62 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.737E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -16.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1195 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6725 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1682 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4144 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): 3.4E-006 Pa (2.55E-008 mm Hg) Log Koa (Koawin est ): 18.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.882 Octanol/air (Koa) model: 7.36E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.3977 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.671 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): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.48E+005 Log Koc: 5.977 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 = 1.061 (BCF = 11.52) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 1.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.903E+014 hours (2.876E+013 days) Half-Life from Model Lake : 7.53E+015 hours (3.138E+014 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 2.75e-010 0.877 1000 Water 16.2 4.32e+003 1000 Soil 83.7 8.64e+003 1000 Sediment 0.0999 3.89e+004 0 Persistence Time: 3.92e+003 hr
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