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2-Amino-N-[2-(3,4-diethoxyphenyl)ethyl]-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCOc1ccc(cc1OCC)CCNC(=O)c2c3c(nc4ccccc4n3)n(c2N)Cc5ccco5
InChI=1S/C28H29N5O4/c1-3-35-22-12-11-18(16-23(22)36-4-2)13-14-30-28(34)24-25-27(32-21-10-6-5-9-20(21)31-25)33(26(24)29)17-19-8-7-15-37-19/h5-12,15-16H,3-4,13-14,17,29H2,1-2H3,(H,30,34)
IWMPNRWENPUULP-UHFFFAOYSA-N
CSID:1453455, http://www.chemspider.com/Chemical-Structure.1453455.html (accessed 05:12, Jun 5, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 733.76 (Adapted Stein & Brown method) Melting Pt (deg C): 321.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.28E-018 (Modified Grain method) Subcooled liquid VP: 2.07E-014 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): 0.02498 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.442E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -21.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8046 Biowin2 (Non-Linear Model) : 0.8548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7149 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2948 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8182 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): 2.76E-012 Pa (2.07E-014 mm Hg) Log Koa (Koawin est ): 25.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+006 Octanol/air (Koa) model: 2.94E+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 = 371.4972 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.730 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.608E+006 Log Koc: 6.663 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 = 2.321 (BCF = 209.2) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.7E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.698E+019 hours (3.207E+018 days) Half-Life from Model Lake : 8.398E+020 hours (3.499E+019 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 3.24e-009 0.691 1000 Water 4.14 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.43 3.89e+004 0 Persistence Time: 8.05e+003 hr
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