Try beta.chemspider
2-Amino-N-isobutyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CC(C)CNC(=O)c1c2c(nc3ccccc3n2)n(c1N)Cc4cc(c(c(c4)OC)OC)OC
InChI=1S/C25H29N5O4/c1-14(2)12-27-25(31)20-21-24(29-17-9-7-6-8-16(17)28-21)30(23(20)26)13-15-10-18(32-3)22(34-5)19(11-15)33-4/h6-11,14H,12-13,26H2,1-5H3,(H,27,31)
OZQJCRFXLRSTBK-UHFFFAOYSA-N
CSID:3045700, http://www.chemspider.com/Chemical-Structure.3045700.html (accessed 03:44, Jul 27, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.41 (Adapted Stein & Brown method) Melting Pt (deg C): 299.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-016 (Modified Grain method) Subcooled liquid VP: 3.85E-013 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): 0.5306 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.816E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -21.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8990 Biowin2 (Non-Linear Model) : 0.9812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8113 (months ) Biowin4 (Primary Survey Model) : 3.5074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1179 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5932 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): 5.13E-011 Pa (3.85E-013 mm Hg) Log Koa (Koawin est ): 23.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E+004 Octanol/air (Koa) model: 2.1E+011 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 = 416.3537 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.497 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 : 5.658E+005 Log Koc: 5.753 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 = 1.331 (BCF = 21.44) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 1.25E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.008E+020 hours (4.202E+018 days) Half-Life from Model Lake : 1.1E+021 hours (4.584E+019 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 3.59e-010 0.617 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.48e+003 hr
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