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2-Amino-1-(2-chlorobenzyl)-N-cyclopentyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
c1ccc(c(c1)Cn2c(c(c3c2nc4ccccc4n3)C(=O)NC5CCCC5)N)Cl
InChI=1S/C23H22ClN5O/c24-16-10-4-1-7-14(16)13-29-21(25)19(23(30)26-15-8-2-3-9-15)20-22(29)28-18-12-6-5-11-17(18)27-20/h1,4-7,10-12,15H,2-3,8-9,13,25H2,(H,26,30)
DBYMUYYZIDGOPG-UHFFFAOYSA-N
CSID:1450514, http://www.chemspider.com/Chemical-Structure.1450514.html (accessed 00:43, May 6, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.85 (Adapted Stein & Brown method) Melting Pt (deg C): 285.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-015 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 0.05105 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.279E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -17.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3416 Biowin2 (Non-Linear Model) : 0.0150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8754 (months ) Biowin4 (Primary Survey Model) : 3.1736 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4606 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6233 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): 3.15E-010 Pa (2.36E-012 mm Hg) Log Koa (Koawin est ): 22.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E+003 Octanol/air (Koa) model: 3.25E+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 = 219.4240 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 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 : 2.552E+005 Log Koc: 5.407 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 = 2.496 (BCF = 313) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 2.61E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.597E+016 hours (1.915E+015 days) Half-Life from Model Lake : 5.015E+017 hours (2.089E+016 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 9.39e-008 1.17 1000 Water 8.29 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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