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- Double-bond stereo
3-[(E)-2-(4-Fluorophenyl)vinyl]-1-methyl-2(1H)-quinoxalinone
Cn1c2ccccc2nc(c1=O)/C=C/c3ccc(cc3)F
InChI=1S/C17H13FN2O/c1-20-16-5-3-2-4-14(16)19-15(17(20)21)11-8-12-6-9-13(18)10-7-12/h2-11H,1H3/b11-8+
KDWMZAMPEFFRTM-DHZHZOJOSA-N
CSID:4673449, http://www.chemspider.com/Chemical-Structure.4673449.html (accessed 00:18, Jul 5, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.07 (Adapted Stein & Brown method) Melting Pt (deg C): 177.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-008 (Modified Grain method) Subcooled liquid VP: 1.81E-006 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): 31.55 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.529E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -6.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0143 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1186 (months ) Biowin4 (Primary Survey Model) : 3.6622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1008 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7219 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): 0.000241 Pa (1.81E-006 mm Hg) Log Koa (Koawin est ): 9.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 0.000684 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.31 Mackay model : 0.499 Octanol/air (Koa) model: 0.0519 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.8746 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.4746 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.761 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.027E+004 Log Koc: 4.307 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 = 1.738 (BCF = 54.71) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.54E+004 hours (3142 days) Half-Life from Model Lake : 8.227E+005 hours (3.428E+004 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.0464 3.11 1000 Water 12.8 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.482 1.3e+004 0 Persistence Time: 1.97e+003 hr
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