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4-Fluoro-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-indole-3-carbaldehyde
Cc1ccc(c2c1[nH]c(c2C=O)c3cccc(c3)C(F)(F)F)F
InChI=1S/C17H11F4NO/c1-9-5-6-13(18)14-12(8-23)16(22-15(9)14)10-3-2-4-11(7-10)17(19,20)21/h2-8,22H,1H3
RDFYEGDCRYKPRD-UHFFFAOYSA-N
CSID:3711879, http://www.chemspider.com/Chemical-Structure.3711879.html (accessed 00:13, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.88 (Adapted Stein & Brown method) Melting Pt (deg C): 161.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-007 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 0.3043 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.079061 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.431E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -7.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3965 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5168 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3280 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0143 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): 0.000343 Pa (2.57E-006 mm Hg) Log Koa (Koawin est ): 12.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00875 Octanol/air (Koa) model: 0.562 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.412 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.0873 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.295 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.51E+005 Log Koc: 5.179 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 = 3.340 (BCF = 2188) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.9E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.523E+005 hours (2.301E+004 days) Half-Life from Model Lake : 6.026E+006 hours (2.511E+005 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00296 2.59 1000 Water 2.63 4.32e+003 1000 Soil 75.5 8.64e+003 1000 Sediment 21.9 3.89e+004 0 Persistence Time: 9.3e+003 hr
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