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2-Cyclopropyl-5-[1-(2-fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-1-isoindolinone
CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CC4=C(C=C3)C(=O)N(C4)C5CC5
InChI=1S/C19H16FN5O/c1-11-17(22-23-25(11)16-3-2-8-21-18(16)20)12-4-7-15-13(9-12)10-24(19(15)26)14-5-6-14/h2-4,7-9,14H,5-6,10H2,1H3
XZBFQWRAIYRPPZ-UHFFFAOYSA-N
CSID:9350593, http://www.chemspider.com/Chemical-Structure.9350593.html (accessed 15:55, Apr 29, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.23 (Adapted Stein & Brown method) Melting Pt (deg C): 217.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-010 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 86.75 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2634.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.101E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -16.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1185 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6769 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0604 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2899 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): 2.01E-006 Pa (1.51E-008 mm Hg) Log Koa (Koawin est ): 18.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49 Octanol/air (Koa) model: 1.29E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.4064 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 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): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.318E+005 Log Koc: 5.365 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 = 0.975 (BCF = 9.439) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 7.02E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.559E+015 hours (6.495E+013 days) Half-Life from Model Lake : 1.701E+016 hours (7.086E+014 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 2.3e-010 0.901 1000 Water 18.7 4.32e+003 1000 Soil 81.2 8.64e+003 1000 Sediment 0.0969 3.89e+004 0 Persistence Time: 3.54e+003 hr
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