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2-Amino-N-(3-ethoxypropyl)-1-(2-methoxy-5-nitrophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4cc(ccc4OC)[N+](=O)[O-]
InChI=1S/C23H24N6O5/c1-3-34-12-6-11-25-23(30)19-20-22(27-16-8-5-4-7-15(16)26-20)28(21(19)24)17-13-14(29(31)32)9-10-18(17)33-2/h4-5,7-10,13H,3,6,11-12,24H2,1-2H3,(H,25,30)
GTWJJZVRQOLQAZ-UHFFFAOYSA-N
CSID:1424918, http://www.chemspider.com/Chemical-Structure.1424918.html (accessed 07:24, May 10, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.88 (Adapted Stein & Brown method) Melting Pt (deg C): 315.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-017 (Modified Grain method) Subcooled liquid VP: 4.59E-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): 1.019 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 183.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.481E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -25.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0177 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7472 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2336 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4356 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0261 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): 6.12E-012 Pa (4.59E-014 mm Hg) Log Koa (Koawin est ): 27.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E+005 Octanol/air (Koa) model: 1.2E+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 = 230.1618 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 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 : 3.507E+004 Log Koc: 4.545 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 = 0.719 (BCF = 5.232) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 3.47E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.636E+024 hours (1.515E+023 days) Half-Life from Model Lake : 3.967E+025 hours (1.653E+024 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 8.75e-014 1.12 1000 Water 27.9 4.32e+003 1000 Soil 72 8.64e+003 1000 Sediment 0.0947 3.89e+004 0 Persistence Time: 2.62e+003 hr
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