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2-(Methylsulfanyl)-3-{[3-(trifluoromethyl)phenyl]hydrazono}-3H-indole
CSC1=NC2C=CC=CC=2C1=NNC1C=C(C=CC=1)C(F)(F)F
InChI=1S/C16H12F3N3S/c1-23-15-14(12-7-2-3-8-13(12)20-15)22-21-11-6-4-5-10(9-11)16(17,18)19/h2-9,21H,1H3
YBMXQJKCAXEBIG-UHFFFAOYSA-N
CSID:5226180, http://www.chemspider.com/Chemical-Structure.5226180.html (accessed 16:37, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.49 (Adapted Stein & Brown method) Melting Pt (deg C): 154.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-007 (Modified Grain method) Subcooled liquid VP: 6.84E-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): 0.2364 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.048E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -6.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0675 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9451 (months ) Biowin4 (Primary Survey Model) : 3.0895 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1672 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0069 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): 0.000912 Pa (6.84E-006 mm Hg) Log Koa (Koawin est ): 12.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00329 Octanol/air (Koa) model: 0.301 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.106 Mackay model : 0.208 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9285 E-12 cm3/molecule-sec Half-Life = 0.768 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.877E+005 Log Koc: 5.688 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 = 3.363 (BCF = 2308) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 3.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.822E+005 hours (1.176E+004 days) Half-Life from Model Lake : 3.078E+006 hours (1.283E+005 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.0142 18.4 1000 Water 5.09 1.44e+003 1000 Soil 66.7 2.88e+003 1000 Sediment 28.2 1.3e+004 0 Persistence Time: 3.8e+003 hr
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