Try beta.chemspider
N-(4-Fluorophenyl)thieno[2,3-b]quinoline-2-carboxamide
c1ccc2c(c1)cc3cc(sc3n2)C(=O)Nc4ccc(cc4)F
InChI=1S/C18H11FN2OS/c19-13-5-7-14(8-6-13)20-17(22)16-10-12-9-11-3-1-2-4-15(11)21-18(12)23-16/h1-10H,(H,20,22)
YQFRXMGUFADPEM-UHFFFAOYSA-N
CSID:1226225, http://www.chemspider.com/Chemical-Structure.1226225.html (accessed 02:22, Jul 29, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.77 (Adapted Stein & Brown method) Melting Pt (deg C): 226.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-011 (Modified Grain method) Subcooled liquid VP: 5.1E-009 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): 0.2467 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.121E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -12.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0058 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0256 (months ) Biowin4 (Primary Survey Model) : 3.6015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0207 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6861 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): 6.8E-007 Pa (5.1E-009 mm Hg) Log Koa (Koawin est ): 16.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.41 Octanol/air (Koa) model: 6.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5749 E-12 cm3/molecule-sec Half-Life = 0.924 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.089 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.931E+004 Log Koc: 4.595 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 = 2.415 (BCF = 260.3) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 9.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+011 hours (4.534E+009 days) Half-Life from Model Lake : 1.187E+012 hours (4.946E+010 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 1.17e-005 22.2 1000 Water 8.43 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.85 1.3e+004 0 Persistence Time: 2.94e+003 hr
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