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2-Amino-1-(4-butylphenyl)-N-(2-chlorobenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCCCc1ccc(cc1)n2c(c(c3c2nc4ccccc4n3)C(=O)NCc5ccccc5Cl)N
InChI=1S/C28H26ClN5O/c1-2-3-8-18-13-15-20(16-14-18)34-26(30)24(28(35)31-17-19-9-4-5-10-21(19)29)25-27(34)33-23-12-7-6-11-22(23)32-25/h4-7,9-16H,2-3,8,17,30H2,1H3,(H,31,35)
YEBVBUQQQNBDKS-UHFFFAOYSA-N
CSID:2999591, http://www.chemspider.com/Chemical-Structure.2999591.html (accessed 14:57, Jun 3, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.33 (Adapted Stein & Brown method) Melting Pt (deg C): 321.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-017 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.001141 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.749E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -21.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4742 Biowin2 (Non-Linear Model) : 0.0645 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9573 (months ) Biowin4 (Primary Survey Model) : 3.2817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6662 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0315 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): 3.01E-012 Pa (2.26E-014 mm Hg) Log Koa (Koawin est ): 27.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E+005 Octanol/air (Koa) model: 2.92E+014 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 = 219.0053 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 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 : 2.551E+007 Log Koc: 7.407 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 = 3.619 (BCF = 4158) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 8.38E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+020 hours (6.404E+018 days) Half-Life from Model Lake : 1.677E+021 hours (6.987E+019 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 2.61e-009 1.17 1000 Water 3.61 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 38 1.3e+004 0 Persistence Time: 4.51e+003 hr
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