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Heptyl 2-amino-1-(4-butylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CCCCCCCOC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccc(cc4)CCCC
InChI=1S/C28H34N4O2/c1-3-5-7-8-11-19-34-28(33)24-25-27(31-23-14-10-9-13-22(23)30-25)32(26(24)29)21-17-15-20(16-18-21)12-6-4-2/h9-10,13-18H,3-8,11-12,19,29H2,1-2H3
FUUMILZZAUXOCJ-UHFFFAOYSA-N
CSID:1507502, http://www.chemspider.com/Chemical-Structure.1507502.html (accessed 07:01, May 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.05 (Adapted Stein & Brown method) Melting Pt (deg C): 272.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-014 (Modified Grain method) Subcooled liquid VP: 1.28E-011 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): 0.0001507 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0071764 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 : 5.48E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.570E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -15.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7412 Biowin2 (Non-Linear Model) : 0.9495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7128 (weeks-months) Biowin4 (Primary Survey Model) : 3.7763 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0600 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7418 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): 1.71E-009 Pa (1.28E-011 mm Hg) Log Koa (Koawin est ): 22.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+003 Octanol/air (Koa) model: 7.41E+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 = 119.6365 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.073 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 : 1.564E+007 Log Koc: 7.194 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.057 (BCF = 1141) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 5.48E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.288E+014 hours (9.533E+012 days) Half-Life from Model Lake : 2.496E+015 hours (1.04E+014 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 2.52e-006 2.15 1000 Water 1.88 900 1000 Soil 41.6 1.8e+003 1000 Sediment 56.5 8.1e+003 0 Persistence Time: 3.95e+003 hr
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