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Isobutyl 2-amino-1-hexyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CCCCCCn1c(c(c2c1nc3ccccc3n2)C(=O)OCC(C)C)N
InChI=1S/C21H28N4O2/c1-4-5-6-9-12-25-19(22)17(21(26)27-13-14(2)3)18-20(25)24-16-11-8-7-10-15(16)23-18/h7-8,10-11,14H,4-6,9,12-13,22H2,1-3H3
HYSASAUHIUVGAY-UHFFFAOYSA-N
CSID:1451400, http://www.chemspider.com/Chemical-Structure.1451400.html (accessed 23:47, Apr 24, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.25 (Adapted Stein & Brown method) Melting Pt (deg C): 221.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-011 (Modified Grain method) Subcooled liquid VP: 8.91E-009 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): 0.05344 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8208 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 : 2.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.387E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -12.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6210 Biowin2 (Non-Linear Model) : 0.8572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6885 (weeks-months) Biowin4 (Primary Survey Model) : 3.7058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0819 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2180 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): 1.19E-006 Pa (8.91E-009 mm Hg) Log Koa (Koawin est ): 16.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53 Octanol/air (Koa) model: 8.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.0882 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.882E+005 Log Koc: 5.275 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec Kb Half-Life at pH 8: 1.067 years Kb Half-Life at pH 7: 10.671 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.764 (BCF = 580.9) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 2.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.132E+010 hours (2.138E+009 days) Half-Life from Model Lake : 5.598E+011 hours (2.333E+010 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 2.2e-005 2.25 1000 Water 10 900 1000 Soil 82.5 1.8e+003 1000 Sediment 7.51 8.1e+003 0 Persistence Time: 1.99e+003 hr
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