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2-Amino-N-(tetrahydro-2-furanylmethyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
c1ccc2c(c1)nc3c(c(n(c3n2)c4cccc(c4)C(F)(F)F)N)C(=O)NCC5CCCO5
InChI=1S/C23H20F3N5O2/c24-23(25,26)13-5-3-6-14(11-13)31-20(27)18(22(32)28-12-15-7-4-10-33-15)19-21(31)30-17-9-2-1-8-16(17)29-19/h1-3,5-6,8-9,11,15H,4,7,10,12,27H2,(H,28,32)
BGHWRCCOTDWHEM-UHFFFAOYSA-N
CSID:3475667, http://www.chemspider.com/Chemical-Structure.3475667.html (accessed 13:19, Apr 24, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.74 (Adapted Stein & Brown method) Melting Pt (deg C): 283.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.43E-015 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 0.5072 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.234E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -22.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3607 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4819 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0036 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4335 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3249 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): 4.29E-010 Pa (3.22E-012 mm Hg) Log Koa (Koawin est ): 25.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E+003 Octanol/air (Koa) model: 4.4E+012 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 = 224.6438 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 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 : 3.052E+005 Log Koc: 5.485 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 = 1.395 (BCF = 24.84) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 7.17E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.743E+021 hours (7.261E+019 days) Half-Life from Model Lake : 1.901E+022 hours (7.921E+020 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 9.95e-013 1.14 1000 Water 9.27 4.32e+003 1000 Soil 90.6 8.64e+003 1000 Sediment 0.133 3.89e+004 0 Persistence Time: 5.55e+003 hr
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