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Butyl 4-{2-amino-3-[(3-ethoxypropyl)carbamoyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl}benzoate
CCCCOC(=O)c1ccc(cc1)n2c(c(c3c2nc4ccccc4n3)C(=O)NCCCOCC)N
InChI=1S/C27H31N5O4/c1-3-5-17-36-27(34)18-11-13-19(14-12-18)32-24(28)22(26(33)29-15-8-16-35-4-2)23-25(32)31-21-10-7-6-9-20(21)30-23/h6-7,9-14H,3-5,8,15-17,28H2,1-2H3,(H,29,33)
WVGMDVIRBBFZIN-UHFFFAOYSA-N
CSID:3428577, http://www.chemspider.com/Chemical-Structure.3428577.html (accessed 21:56, Jul 5, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.73 (Adapted Stein & Brown method) Melting Pt (deg C): 318.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-017 (Modified Grain method) Subcooled liquid VP: 3.4E-014 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): 0.1082 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.497 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 : 2.24E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.018E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -24.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4261 Biowin2 (Non-Linear Model) : 0.3396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3580 (weeks-months) Biowin4 (Primary Survey Model) : 3.7267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0177 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1534 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): 4.53E-012 Pa (3.4E-014 mm Hg) Log Koa (Koawin est ): 27.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E+005 Octanol/air (Koa) model: 4.76E+014 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 = 233.0745 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 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 : 1.23E+005 Log Koc: 5.090 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.053E-002 L/mol-sec Kb Half-Life at pH 8: 262.774 days Kb Half-Life at pH 7: 7.194 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.804 (BCF = 63.72) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 2.24E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.783E+022 hours (2.41E+021 days) Half-Life from Model Lake : 6.309E+023 hours (2.629E+022 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 1.12e-011 1.1 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.487 8.1e+003 0 Persistence Time: 1.81e+003 hr
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