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8-Fluoro-3-[(4-fluorobenzyl)sulfanyl]-5-methyl-5H-[1,2,4]triazino[5,6-b]indole
Cn1c2ccc(cc2c3c1nc(nn3)SCc4ccc(cc4)F)F
InChI=1S/C17H12F2N4S/c1-23-14-7-6-12(19)8-13(14)15-16(23)20-17(22-21-15)24-9-10-2-4-11(18)5-3-10/h2-8H,9H2,1H3
NCNLVZYAQNUCQG-UHFFFAOYSA-N
CSID:2467648, http://www.chemspider.com/Chemical-Structure.2467648.html (accessed 00:15, Jul 6, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.92 (Adapted Stein & Brown method) Melting Pt (deg C): 211.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-010 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 0.2264 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7031 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.865E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -8.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0354 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6287 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2694 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0812 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): 4.37E-006 Pa (3.28E-008 mm Hg) Log Koa (Koawin est ): 12.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.686 Octanol/air (Koa) model: 1.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.1516 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.065 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.293E+006 Log Koc: 6.799 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 = 2.341 (BCF = 219.5) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 5.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.137E+007 hours (8.903E+005 days) Half-Life from Model Lake : 2.331E+008 hours (9.713E+006 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.003 4.13 1000 Water 4.28 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.61 3.89e+004 0 Persistence Time: 7.63e+003 hr
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