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2-Amino-1-[2-(1-cyclohexen-1-yl)ethyl]-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)CCC4=CCCCC4
InChI=1S/C24H31N5O2/c1-2-31-16-8-14-26-24(30)20-21-23(28-19-12-7-6-11-18(19)27-21)29(22(20)25)15-13-17-9-4-3-5-10-17/h6-7,9,11-12H,2-5,8,10,13-16,25H2,1H3,(H,26,30)
FFDPNEIVJVULMJ-UHFFFAOYSA-N
CSID:1514748, http://www.chemspider.com/Chemical-Structure.1514748.html (accessed 14:52, May 21, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.23 (Adapted Stein & Brown method) Melting Pt (deg C): 283.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-015 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 0.08258 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 109.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.868E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -17.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1759 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0698 (months ) Biowin4 (Primary Survey Model) : 3.3269 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1567 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1258 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): 4.16E-010 Pa (3.12E-012 mm Hg) Log Koa (Koawin est ): 21.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E+003 Octanol/air (Koa) model: 1.61E+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 = 321.7336 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.936 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.395E+005 Log Koc: 5.144 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 = 2.298 (BCF = 198.6) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 2.9E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.145E+016 hours (1.727E+015 days) Half-Life from Model Lake : 4.522E+017 hours (1.884E+016 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 7.93e-008 0.355 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.97 1.3e+004 0 Persistence Time: 2.9e+003 hr
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