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- Double-bond stereo
2-Amino-1-{(E)-[4-(dimethylamino)benzylidene]amino}-N-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Cc1cc(cc(c1)NC(=O)c2c3c(nc4ccccc4n3)n(c2N)/N=C/c5ccc(cc5)N(C)C)C
InChI=1S/C28H27N7O/c1-17-13-18(2)15-20(14-17)31-28(36)24-25-27(33-23-8-6-5-7-22(23)32-25)35(26(24)29)30-16-19-9-11-21(12-10-19)34(3)4/h5-16H,29H2,1-4H3,(H,31,36)/b30-16+
OFLZCEWMGKTDQM-OKCVXOCRSA-N
CSID:5276985, http://www.chemspider.com/Chemical-Structure.5276985.html (accessed 21:25, May 15, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.66 (Adapted Stein & Brown method) Melting Pt (deg C): 322.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-018 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.04865 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0077978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.120E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -21.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4007 Biowin2 (Non-Linear Model) : 0.0170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5501 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8307 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6601 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0038 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): 2.6E-012 Pa (1.95E-014 mm Hg) Log Koa (Koawin est ): 25.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+006 Octanol/air (Koa) model: 6.62E+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 = 404.7416 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.027 Min 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 : 4.259E+006 Log Koc: 6.629 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 = 2.186 (BCF = 153.6) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 5.1E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.509E+020 hours (1.045E+019 days) Half-Life from Model Lake : 2.737E+021 hours (1.14E+020 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 1.05e-009 0.634 1000 Water 4.35 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.949 3.89e+004 0 Persistence Time: 7.89e+003 hr
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