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- Double-bond stereo
2-Amino-1-[(E)-(2-furylmethylene)amino]-N-(3-phenylpropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
c1ccc(cc1)CCCNC(=O)c2c3c(nc4ccccc4n3)n(c2N)/N=C/c5ccco5
InChI=1S/C25H22N6O2/c26-23-21(25(32)27-14-6-10-17-8-2-1-3-9-17)22-24(30-20-13-5-4-12-19(20)29-22)31(23)28-16-18-11-7-15-33-18/h1-5,7-9,11-13,15-16H,6,10,14,26H2,(H,27,32)/b28-16+
BREWOXVWHZBIGU-LQKURTRISA-N
CSID:5271868, http://www.chemspider.com/Chemical-Structure.5271868.html (accessed 13:33, May 4, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.64 (Adapted Stein & Brown method) Melting Pt (deg C): 302.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-016 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 0.6247 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.069E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -20.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6980 Biowin2 (Non-Linear Model) : 0.4857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9882 (months ) Biowin4 (Primary Survey Model) : 3.2485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4914 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9733 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): 3.72E-011 Pa (2.79E-013 mm Hg) Log Koa (Koawin est ): 22.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E+004 Octanol/air (Koa) model: 2.21E+010 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 = 315.6420 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.398 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 : 8.909E+006 Log Koc: 6.950 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 = 1.410 (BCF = 25.7) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.49E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.228E+018 hours (3.428E+017 days) Half-Life from Model Lake : 8.976E+019 hours (3.74E+018 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 5.83e-009 0.813 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.171 1.3e+004 0 Persistence Time: 2.54e+003 hr
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