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2-Methyl-2-propanyl 2-amino-1-butyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CCCCn1c(c(c2c1nc3ccccc3n2)C(=O)OC(C)(C)C)N
InChI=1S/C19H24N4O2/c1-5-6-11-23-16(20)14(18(24)25-19(2,3)4)15-17(23)22-13-10-8-7-9-12(13)21-15/h7-10H,5-6,11,20H2,1-4H3
NGIRSBRPNYZMRS-UHFFFAOYSA-N
CSID:1449678, http://www.chemspider.com/Chemical-Structure.1449678.html (accessed 20:45, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.45 (Adapted Stein & Brown method) Melting Pt (deg C): 208.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-010 (Modified Grain method) Subcooled liquid VP: 4.51E-008 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): 0.587 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 141.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.884E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -12.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4504 Biowin2 (Non-Linear Model) : 0.6148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5383 (weeks-months) Biowin4 (Primary Survey Model) : 3.5928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1358 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5439 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): 6.01E-006 Pa (4.51E-008 mm Hg) Log Koa (Koawin est ): 15.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.499 Octanol/air (Koa) model: 1.45E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.3798 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.281E+004 Log Koc: 4.632 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.440E-002 L/mol-sec Kb Half-Life at pH 8: 1.525 years Kb Half-Life at pH 7: 15.247 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.979 (BCF = 95.24) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.642E+010 hours (3.601E+009 days) Half-Life from Model Lake : 9.428E+011 hours (3.928E+010 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 2.6e-006 1.26 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.804 8.1e+003 0 Persistence Time: 1.84e+003 hr
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