- Charge
2-(1,1-Difluoro-2-{(Z)-[4-(2-{[(3-fluoro-4-methyl-2-pyridinyl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydro-2(1H)-pyrazinylidene]ammonio}ethyl)pyridinium
Cc1ccnc(c1F)CNC(=O)Cn2c(c[nH]/c(=[NH+]\CC(c3cccc[nH+]3)(F)F)/c2=O)C
InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2
WOYBPRBUPLYTPY-UHFFFAOYSA-P
CSID:4883336, http://www.chemspider.com/Chemical-Structure.4883336.html (accessed 09:35, Mar 29, 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) = -2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.97 (Adapted Stein & Brown method) Melting Pt (deg C): 337.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-019 (Modified Grain method) Subcooled liquid VP: 2.6E-015 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): 1.932e+004 log Kow used: -2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13860 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.249E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.82 (KowWin est) Log Kaw used: -25.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2936 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9797 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3671 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1817 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8423 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): 3.47E-013 Pa (2.6E-015 mm Hg) Log Koa (Koawin est ): 22.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+006 Octanol/air (Koa) model: 5.94E+009 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 = 40.0391 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.206 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 2.85E+006 Log Koc: 6.455 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 = 0.500 (BCF = 3.162) log Kow used: -2.82 (estimated) Volatilization from Water: Henry LC: 1.53E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.094E+023 hours (3.373E+022 days) Half-Life from Model Lake : 8.83E+024 hours (3.679E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.38e-011 5.07 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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