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N-(3-Bromophenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetamide
Cc1cc2c(cc1C)NC(=O)C(N2)CC(=O)Nc3cccc(c3)Br
InChI=1S/C18H18BrN3O2/c1-10-6-14-15(7-11(10)2)22-18(24)16(21-14)9-17(23)20-13-5-3-4-12(19)8-13/h3-8,16,21H,9H2,1-2H3,(H,20,23)(H,22,24)
MTFIOJWSCRWLTM-UHFFFAOYSA-N
CSID:2263707, http://www.chemspider.com/Chemical-Structure.2263707.html (accessed 14:19, Jun 16, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.74 (Adapted Stein & Brown method) Melting Pt (deg C): 261.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-013 (Modified Grain method) Subcooled liquid VP: 5.55E-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): 6.749 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.082E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -12.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7483 Biowin2 (Non-Linear Model) : 0.6100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8121 (months ) Biowin4 (Primary Survey Model) : 3.2995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0135 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8282 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): 7.4E-009 Pa (5.55E-011 mm Hg) Log Koa (Koawin est ): 16.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 405 Octanol/air (Koa) model: 3.51E+003 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 = 135.0065 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.951 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 : 1.484E+004 Log Koc: 4.171 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 = 1.761 (BCF = 57.66) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.257E+011 hours (1.774E+010 days) Half-Life from Model Lake : 4.644E+012 hours (1.935E+011 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.000384 1.9 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.405 1.3e+004 0 Persistence Time: 2.74e+003 hr
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