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- Double-bond stereo
2-Amino-1-[(E)-(4-ethoxybenzylidene)amino]-N-(3-methoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCOc1ccc(cc1)/C=N/n2c(c(c3c2nc4ccccc4n3)C(=O)NCCCOC)N
InChI=1S/C24H26N6O3/c1-3-33-17-11-9-16(10-12-17)15-27-30-22(25)20(24(31)26-13-6-14-32-2)21-23(30)29-19-8-5-4-7-18(19)28-21/h4-5,7-12,15H,3,6,13-14,25H2,1-2H3,(H,26,31)/b27-15+
YAKKEHOLICFIMV-JFLMPSFJSA-N
CSID:5271601, http://www.chemspider.com/Chemical-Structure.5271601.html (accessed 16:15, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.55 (Adapted Stein & Brown method) Melting Pt (deg C): 299.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-016 (Modified Grain method) Subcooled liquid VP: 3.82E-013 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): 6.77 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 391.7 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-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.846E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -22.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2959 Biowin2 (Non-Linear Model) : 0.0235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9565 (months ) Biowin4 (Primary Survey Model) : 3.3680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1961 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8744 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): 5.09E-011 Pa (3.82E-013 mm Hg) Log Koa (Koawin est ): 23.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E+004 Octanol/air (Koa) model: 1.04E+011 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 = 256.0592 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 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 : 9.926E+004 Log Koc: 4.997 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 = 0.431 (BCF = 2.699) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 1.7E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.277E+020 hours (3.032E+019 days) Half-Life from Model Lake : 7.939E+021 hours (3.308E+020 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 8.27e-011 1 1000 Water 35.3 1.44e+003 1000 Soil 64.7 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.48e+003 hr
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