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N-Butyl-5-fluoro-N-methyl-1H-indole-2-carboxamide
CCCCN(C)C(=O)c1cc2cc(ccc2[nH]1)F
InChI=1S/C14H17FN2O/c1-3-4-7-17(2)14(18)13-9-10-8-11(15)5-6-12(10)16-13/h5-6,8-9,16H,3-4,7H2,1-2H3
IVCKZXMQLCLOMH-UHFFFAOYSA-N
CSID:21265508, http://www.chemspider.com/Chemical-Structure.21265508.html (accessed 07:24, May 11, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.96 (Adapted Stein & Brown method) Melting Pt (deg C): 148.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-007 (Modified Grain method) Subcooled liquid VP: 1.3E-005 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): 53.74 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.408E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -9.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1379 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4876 (weeks-months) Biowin4 (Primary Survey Model) : 3.9775 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2994 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5124 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): 0.00173 Pa (1.3E-005 mm Hg) Log Koa (Koawin est ): 12.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00173 Octanol/air (Koa) model: 1.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0588 Mackay model : 0.122 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.0682 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5688 Log Koc: 3.755 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 = 1.692 (BCF = 49.21) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 4.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.926E+008 hours (8.025E+006 days) Half-Life from Model Lake : 2.101E+009 hours (8.755E+007 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 3.91e-005 3.02 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.364 8.1e+003 0 Persistence Time: 1.8e+003 hr
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