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2-[3-(Dipropylamino)-2-oxo-1(2H)-quinoxalinyl]-N-(5-fluoro-2-methylphenyl)acetamide
CCCN(CCC)c1c(=O)n(c2ccccc2n1)CC(=O)Nc3cc(ccc3C)F
InChI=1S/C23H27FN4O2/c1-4-12-27(13-5-2)22-23(30)28(20-9-7-6-8-18(20)26-22)15-21(29)25-19-14-17(24)11-10-16(19)3/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,29)
ODLKUIZMYDSJGG-UHFFFAOYSA-N
CSID:1844535, http://www.chemspider.com/Chemical-Structure.1844535.html (accessed 12:14, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.62 (Adapted Stein & Brown method) Melting Pt (deg C): 259.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-013 (Modified Grain method) Subcooled liquid VP: 7.1E-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): 41.35 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.534E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -10.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2171 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7018 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1084 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3686 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): 9.47E-009 Pa (7.1E-011 mm Hg) Log Koa (Koawin est ): 12.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 317 Octanol/air (Koa) model: 0.776 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.6950 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.021 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 : 2.539E+005 Log Koc: 5.405 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.927 (BCF = 8.451) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 9.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.19E+009 hours (4.958E+007 days) Half-Life from Model Lake : 1.298E+010 hours (5.408E+008 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.0297 2.04 1000 Water 23.4 4.32e+003 1000 Soil 76.4 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 2.29e+003 hr
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