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- Double-bond stereo
2-Amino-1-[(E)-(2-hydroxybenzylidene)amino]-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CC(C)OCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)/N=C/c4ccccc4O
InChI=1S/C24H26N6O3/c1-15(2)33-13-7-12-26-24(32)20-21-23(29-18-10-5-4-9-17(18)28-21)30(22(20)25)27-14-16-8-3-6-11-19(16)31/h3-6,8-11,14-15,31H,7,12-13,25H2,1-2H3,(H,26,32)/b27-14+
IYIYKOVXJUTGOQ-MZJWZYIUSA-N
CSID:18477934, http://www.chemspider.com/Chemical-Structure.18477934.html (accessed 19:38, Jul 7, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.34 (Adapted Stein & Brown method) Melting Pt (deg C): 307.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-018 (Modified Grain method) Subcooled liquid VP: 6.68E-015 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): 34.13 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.003 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 : 3.97E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.970E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -24.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2798 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0710 (months ) Biowin4 (Primary Survey Model) : 3.3305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4272 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1635 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): 8.91E-013 Pa (6.68E-015 mm Hg) Log Koa (Koawin est ): 26.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.37E+006 Octanol/air (Koa) model: 3.24E+013 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 = 275.5925 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.944 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 : 3.564E+005 Log Koc: 5.552 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 = 0.321 (BCF = 2.093) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 3.97E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.116E+023 hours (1.298E+022 days) Half-Life from Model Lake : 3.4E+024 hours (1.416E+023 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 1.22e-011 0.931 1000 Water 38.1 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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