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2-Amino-1-(4-methoxybenzyl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
COCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)Cc4ccc(cc4)OC
InChI=1S/C22H23N5O3/c1-29-12-11-24-22(28)18-19-21(26-17-6-4-3-5-16(17)25-19)27(20(18)23)13-14-7-9-15(30-2)10-8-14/h3-10H,11-13,23H2,1-2H3,(H,24,28)
VTGDTMKEXRLPDB-UHFFFAOYSA-N
CSID:1471868, http://www.chemspider.com/Chemical-Structure.1471868.html (accessed 04:37, Apr 24, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.55 (Adapted Stein & Brown method) Melting Pt (deg C): 281.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-015 (Modified Grain method) Subcooled liquid VP: 4.42E-012 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): 10.78 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1372.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.227E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -21.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3155 Biowin2 (Non-Linear Model) : 0.0413 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0472 (months ) Biowin4 (Primary Survey Model) : 3.4272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2188 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9668 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): 5.89E-010 Pa (4.42E-012 mm Hg) Log Koa (Koawin est ): 22.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.09E+003 Octanol/air (Koa) model: 8.63E+009 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 = 254.7026 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 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 : 1.582E+004 Log Koc: 4.199 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 = 0.481 (BCF = 3.026) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 2.36E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.995E+019 hours (2.081E+018 days) Half-Life from Model Lake : 5.45E+020 hours (2.271E+019 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 8.63e-011 1.01 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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