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5-Chloro-N-(4-fluorobenzyl)-1H-indole-2-carboxamide
c1cc(ccc1CNC(=O)c2cc3cc(ccc3[nH]2)Cl)F
InChI=1S/C16H12ClFN2O/c17-12-3-6-14-11(7-12)8-15(20-14)16(21)19-9-10-1-4-13(18)5-2-10/h1-8,20H,9H2,(H,19,21)
JHEZCULZKDSMMU-UHFFFAOYSA-N
CSID:17529920, http://www.chemspider.com/Chemical-Structure.17529920.html (accessed 19:43, Apr 24, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.90 (Adapted Stein & Brown method) Melting Pt (deg C): 207.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-010 (Modified Grain method) Subcooled liquid VP: 5.23E-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): 1.833 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.326E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -11.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1788 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8624 (months ) Biowin4 (Primary Survey Model) : 3.4645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0283 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9048 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): 6.97E-006 Pa (5.23E-008 mm Hg) Log Koa (Koawin est ): 16.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.43 Octanol/air (Koa) model: 3.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.5674 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.755E+004 Log Koc: 4.677 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 = 2.735 (BCF = 543.4) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 5.58E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.826E+010 hours (7.607E+008 days) Half-Life from Model Lake : 1.992E+011 hours (8.298E+009 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 5.98e-006 4.62 1000 Water 7.76 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.98 1.3e+004 0 Persistence Time: 3.07e+003 hr
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