Try beta.chemspider
6-Bromo-2-methylquinoxaline
Cc1cnc2cc(ccc2n1)Br
InChI=1S/C9H7BrN2/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,1H3
RGJZVJSYOCQGSB-UHFFFAOYSA-N
CSID:533953, http://www.chemspider.com/Chemical-Structure.533953.html (accessed 00:47, Aug 3, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.56 (Adapted Stein & Brown method) Melting Pt (deg C): 100.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000255 (Modified Grain method) Subcooled liquid VP: 0.00138 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): 218.7 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1356.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-007 atm-m3/mole Group Method: 3.70E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.422E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -5.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5857 Biowin2 (Non-Linear Model) : 0.2210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4954 (weeks-months) Biowin4 (Primary Survey Model) : 3.3039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2896 Biowin6 (MITI Non-Linear Model): 0.1646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0826 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): 0.184 Pa (0.00138 mm Hg) Log Koa (Koawin est ): 7.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E-005 Octanol/air (Koa) model: 1.71E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000589 Mackay model : 0.0013 Octanol/air (Koa) model: 0.00136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6557 E-12 cm3/molecule-sec Half-Life = 6.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 77.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 522.4 Log Koc: 2.718 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 = 1.266 (BCF = 18.46) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 1.25E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6997 hours (291.5 days) Half-Life from Model Lake : 7.646E+004 hours (3186 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.701 155 1000 Water 17.7 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.159 8.1e+003 0 Persistence Time: 1.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight