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2-Amino-N-hexyl-1-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCCCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C26H31N5O4/c1-5-6-7-10-13-28-26(32)21-22-25(30-18-12-9-8-11-17(18)29-22)31(24(21)27)16-14-19(33-2)23(35-4)20(15-16)34-3/h8-9,11-12,14-15H,5-7,10,13,27H2,1-4H3,(H,28,32)
WCCMYELXWJPQKC-UHFFFAOYSA-N
CSID:1504218, http://www.chemspider.com/Chemical-Structure.1504218.html (accessed 11:01, Apr 25, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.05 (Adapted Stein & Brown method) Melting Pt (deg C): 311.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-017 (Modified Grain method) Subcooled liquid VP: 7.93E-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): 0.1424 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.123E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -23.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0007 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0786 (months ) Biowin4 (Primary Survey Model) : 3.7562 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1440 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5542 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): 1.06E-011 Pa (7.93E-014 mm Hg) Log Koa (Koawin est ): 26.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+005 Octanol/air (Koa) model: 2.06E+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 = 418.2542 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.413 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 : 1.271E+006 Log Koc: 6.104 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 = 1.766 (BCF = 58.33) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 4.63E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.763E+022 hours (1.151E+021 days) Half-Life from Model Lake : 3.015E+023 hours (1.256E+022 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 6.28e-012 0.614 1000 Water 9.93 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.403 1.3e+004 0 Persistence Time: 2.75e+003 hr
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