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1,2-Dimethyl-6-(2-thienyl)-1H-imidazo[4,5-g]quinoxaline
Cc1nc2cc3c(cc2n1C)ncc(n3)c4cccs4
InChI=1S/C15H12N4S/c1-9-17-12-6-11-10(7-14(12)19(9)2)16-8-13(18-11)15-4-3-5-20-15/h3-8H,1-2H3
ZGDACLBJJXLKJY-UHFFFAOYSA-N
CSID:7992915, http://www.chemspider.com/Chemical-Structure.7992915.html (accessed 17:24, Apr 26, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.19 (Adapted Stein & Brown method) Melting Pt (deg C): 214.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-010 (Modified Grain method) Subcooled liquid VP: 2.28E-008 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): 3.159 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.581E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -9.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6687 Biowin2 (Non-Linear Model) : 0.4025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5048 (weeks-months) Biowin4 (Primary Survey Model) : 3.3747 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0307 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1878 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): 3.04E-006 Pa (2.28E-008 mm Hg) Log Koa (Koawin est ): 12.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.987 Octanol/air (Koa) model: 0.347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.987 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7748 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.039 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7276 Log Koc: 3.862 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 = 1.638 (BCF = 43.47) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.16E+007 hours (2.15E+006 days) Half-Life from Model Lake : 5.629E+008 hours (2.345E+007 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.00783 8.08 1000 Water 12.8 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.32 8.1e+003 0 Persistence Time: 1.76e+003 hr
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