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- Double-bond stereo
2-Amino-1-[(E)-(3-hydroxybenzylidene)amino]-N-(4-methoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
COc1ccc(cc1)CNC(=O)c2c3c(nc4ccccc4n3)n(c2N)/N=C/c5cccc(c5)O
InChI=1S/C26H22N6O3/c1-35-19-11-9-16(10-12-19)14-28-26(34)22-23-25(31-21-8-3-2-7-20(21)30-23)32(24(22)27)29-15-17-5-4-6-18(33)13-17/h2-13,15,33H,14,27H2,1H3,(H,28,34)/b29-15+
QORVHAOJUZAARP-WKULSOCRSA-N
CSID:5271395, http://www.chemspider.com/Chemical-Structure.5271395.html (accessed 14:01, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.07 (Adapted Stein & Brown method) Melting Pt (deg C): 328.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-019 (Modified Grain method) Subcooled liquid VP: 3.3E-016 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): 6.921 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.091E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -25.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7496 Biowin2 (Non-Linear Model) : 0.5807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9774 (months ) Biowin4 (Primary Survey Model) : 3.3885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4137 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9499 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): 4.4E-014 Pa (3.3E-016 mm Hg) Log Koa (Koawin est ): 27.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82E+007 Octanol/air (Koa) model: 1.13E+015 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 = 317.5056 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.255 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 : 5.568E+006 Log Koc: 6.746 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 = 0.831 (BCF = 6.783) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 5.21E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.427E+024 hours (1.011E+023 days) Half-Life from Model Lake : 2.648E+025 hours (1.103E+024 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 2.78e-011 0.809 1000 Water 23.4 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.89e+003 hr
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