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5-Butyl-8-fluoro-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indole-3-thione
CCCCn1c2ccc(cc2c3c1nc(=S)[nH]n3)F
InChI=1S/C13H13FN4S/c1-2-3-6-18-10-5-4-8(14)7-9(10)11-12(18)15-13(19)17-16-11/h4-5,7H,2-3,6H2,1H3,(H,15,17,19)
SNLHCAFBLZGJIL-UHFFFAOYSA-N
CSID:3326534, http://www.chemspider.com/Chemical-Structure.3326534.html (accessed 07:07, Jul 9, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.06 (Adapted Stein & Brown method) Melting Pt (deg C): 196.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-009 (Modified Grain method) Subcooled liquid VP: 1.96E-007 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): 0.1417 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.826E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -5.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0856 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4799 (weeks-months) Biowin4 (Primary Survey Model) : 3.7316 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0807 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2305 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): 2.61E-005 Pa (1.96E-007 mm Hg) Log Koa (Koawin est ): 11.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.115 Octanol/air (Koa) model: 0.0376 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.806 Mackay model : 0.902 Octanol/air (Koa) model: 0.75 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.7576 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2461 Log Koc: 3.391 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 = 3.875 (BCF = 7502) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 1.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7004 hours (291.8 days) Half-Life from Model Lake : 7.654E+004 hours (3189 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.0337 1.89 1000 Water 4.3 900 1000 Soil 37.6 1.8e+003 1000 Sediment 58 8.1e+003 0 Persistence Time: 2.44e+003 hr
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