5-Fluoro-2-phenylindoline
Fc1cc3c(cc1)NC(c2ccccc2)C3 CopyCopied
InChI=1S/C14H12FN/c15-12-6-7-13-11(8-12)9-14(16-13)10-4-2-1-3-5-10/h1-8,14,16H,9H2 CopyCopied
XHHMRKDKEQLSMP-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.17 (Adapted Stein & Brown method) Melting Pt (deg C): 99.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000119 (Modified Grain method) Subcooled liquid VP: 0.00063 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): 510.7 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 246.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.538E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -3.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9279 Biowin2 (Non-Linear Model) : 0.9473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7744 (weeks ) Biowin4 (Primary Survey Model) : 3.5882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1980 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4469 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): 0.084 Pa (0.00063 mm Hg) Log Koa (Koawin est ): 7.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E-005 Octanol/air (Koa) model: 5.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00129 Mackay model : 0.00285 Octanol/air (Koa) model: 0.000444 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.0766 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.807 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.461500 E-17 cm3/molecule-sec Half-Life = 0.784 Days (at 7E11 mol/cm3) Half-Life = 18.819 Hrs Fraction sorbed to airborne particulates (phi): 0.00207 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.087E+004 Log Koc: 4.319 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 = 1.890 (BCF = 77.58) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 2.48E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 346.3 hours (14.43 days) Half-Life from Model Lake : 3900 hours (162.5 days) Removal In Wastewater Treatment: Total removal: 10.34 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.05 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.153 1.49 1000 Water 24.8 360 1000 Soil 74.3 720 1000 Sediment 0.829 3.24e+003 0 Persistence Time: 461 hr
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