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sec-Butyl 2-amino-1-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CCC(C)OC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccc(cc4)OC(F)(F)F
InChI=1S/C22H19F3N4O3/c1-3-12(2)31-21(30)17-18-20(28-16-7-5-4-6-15(16)27-18)29(19(17)26)13-8-10-14(11-9-13)32-22(23,24)25/h4-12H,3,26H2,1-2H3
VBGXCUUDRYNTOS-UHFFFAOYSA-N
CSID:3424598, http://www.chemspider.com/Chemical-Structure.3424598.html (accessed 20:09, Apr 28, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.29 (Adapted Stein & Brown method) Melting Pt (deg C): 238.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-012 (Modified Grain method) Subcooled liquid VP: 1E-009 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): 0.02634 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -16.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0879 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6512 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1299 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1113 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1543 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): 1.33E-007 Pa (1E-009 mm Hg) Log Koa (Koawin est ): 21.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 2.9E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.6637 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.582 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.958E+005 Log Koc: 5.775 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.958E-002 L/mol-sec Kb Half-Life at pH 8: 1.122 years Kb Half-Life at pH 7: 11.217 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.616 (BCF = 413.1) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 4.22E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.925E+015 hours (1.219E+014 days) Half-Life from Model Lake : 3.191E+016 hours (1.329E+015 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 9.68e-010 1.16 1000 Water 3.76 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 3.59 3.89e+004 0 Persistence Time: 8.38e+003 hr
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