2-Amino-N-hexyl-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCCCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)CCc4ccccc4
InChI=1S/C25H29N5O/c1-2-3-4-10-16-27-25(31)21-22-24(29-20-14-9-8-13-19(20)28-22)30(23(21)26)17-15-18-11-6-5-7-12-18/h5-9,11-14H,2-4,10,15-17,26H2,1H3,(H,27,31)
ATRRTFSJCLAZLK-UHFFFAOYSA-N
CSID:1452584, http://www.chemspider.com/Chemical-Structure.1452584.html (accessed 18:10, Mar 28, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.26 (Adapted Stein & Brown method) Melting Pt (deg C): 286.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-015 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 0.01941 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.282E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -17.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8173 Biowin2 (Non-Linear Model) : 0.8921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3372 (weeks-months) Biowin4 (Primary Survey Model) : 3.5507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2400 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0134 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): 3.07E-010 Pa (2.3E-012 mm Hg) Log Koa (Koawin est ): 21.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E+003 Octanol/air (Koa) model: 1.99E+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 = 222.9081 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 2.563E+006 Log Koc: 6.409 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 = 1.899 (BCF = 79.2) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 1.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.464E+015 hours (3.527E+014 days) Half-Life from Model Lake : 9.234E+016 hours (3.847E+015 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 7.51e-007 1.15 1000 Water 9.5 900 1000 Soil 80 1.8e+003 1000 Sediment 10.5 8.1e+003 0 Persistence Time: 2.05e+003 hr
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