Try beta.chemspider
Octyl 2-amino-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CCCCCCCCOC(=O)c1c2c(nc3ccccc3n2)n(c1N)CCOC
InChI=1S/C22H30N4O3/c1-3-4-5-6-7-10-14-29-22(27)18-19-21(26(20(18)23)13-15-28-2)25-17-12-9-8-11-16(17)24-19/h8-9,11-12H,3-7,10,13-15,23H2,1-2H3
BRJOWVQVXIDKRF-UHFFFAOYSA-N
CSID:3024966, http://www.chemspider.com/Chemical-Structure.3024966.html (accessed 13:55, May 21, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.91 (Adapted Stein & Brown method) Melting Pt (deg C): 235.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-012 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.1362 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.107 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 : 2.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.995E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -13.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2593 Biowin2 (Non-Linear Model) : 0.1127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6134 (weeks-months) Biowin4 (Primary Survey Model) : 3.6527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1925 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1518 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): 1.95E-007 Pa (1.46E-009 mm Hg) Log Koa (Koawin est ): 17.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.4 Octanol/air (Koa) model: 1.51E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.1512 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.156E+004 Log Koc: 4.619 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec Kb Half-Life at pH 8: 1.539 years Kb Half-Life at pH 7: 15.388 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.231 (BCF = 170.3) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 2.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.548E+012 hours (1.895E+011 days) Half-Life from Model Lake : 4.961E+013 hours (2.067E+012 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 1.78e-006 2.07 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.69 8.1e+003 0 Persistence Time: 1.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight