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2-Amino-N-benzyl-1-(4-butylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCCCc1ccc(cc1)n2c(c(c3c2nc4ccccc4n3)C(=O)NCc5ccccc5)N
InChI=1S/C28H27N5O/c1-2-3-9-19-14-16-21(17-15-19)33-26(29)24(28(34)30-18-20-10-5-4-6-11-20)25-27(33)32-23-13-8-7-12-22(23)31-25/h4-8,10-17H,2-3,9,18,29H2,1H3,(H,30,34)
QWPOZWKDXKNFIK-UHFFFAOYSA-N
CSID:1479564, http://www.chemspider.com/Chemical-Structure.1479564.html (accessed 01:25, Jul 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.64 (Adapted Stein & Brown method) Melting Pt (deg C): 312.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-017 (Modified Grain method) Subcooled liquid VP: 7.19E-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): 0.006705 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.758E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -21.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8011 Biowin2 (Non-Linear Model) : 0.8361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2620 (weeks-months) Biowin4 (Primary Survey Model) : 3.5016 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5617 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5065 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): 9.59E-012 Pa (7.19E-014 mm Hg) Log Koa (Koawin est ): 26.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+005 Octanol/air (Koa) model: 4.84E+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 = 222.1793 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 1.543E+007 Log Koc: 7.188 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 = 3.123 (BCF = 1326) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.13E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+020 hours (4.577E+018 days) Half-Life from Model Lake : 1.198E+021 hours (4.994E+019 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 2.11e-009 1.16 1000 Water 8.33 900 1000 Soil 74.2 1.8e+003 1000 Sediment 17.5 8.1e+003 0 Persistence Time: 2.21e+003 hr
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