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3-Chloro-6-fluoro-N-[2-(8-quinolinyl)ethyl]-1-benzothiophene-2-carboxamide
c1cc2cccnc2c(c1)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl
InChI=1S/C20H14ClFN2OS/c21-17-15-7-6-14(22)11-16(15)26-19(17)20(25)24-10-8-13-4-1-3-12-5-2-9-23-18(12)13/h1-7,9,11H,8,10H2,(H,24,25)
DIUVNWCJSKIRSY-UHFFFAOYSA-N
CSID:11096317, http://www.chemspider.com/Chemical-Structure.11096317.html (accessed 04:12, May 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.67 (Adapted Stein & Brown method) Melting Pt (deg C): 245.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-012 (Modified Grain method) Subcooled liquid VP: 4.27E-010 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): 0.007301 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.200E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -12.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1633 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6061 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2150 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0887 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): 5.69E-008 Pa (4.27E-010 mm Hg) Log Koa (Koawin est ): 18.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.7 Octanol/air (Koa) model: 4.83E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.6632 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.811 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.036E+006 Log Koc: 6.015 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 = 3.453 (BCF = 2838) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 3.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.766E+011 hours (1.569E+010 days) Half-Life from Model Lake : 4.108E+012 hours (1.712E+011 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 1.33e-005 5.62 1000 Water 2.18 4.32e+003 1000 Soil 73.6 8.64e+003 1000 Sediment 24.2 3.89e+004 0 Persistence Time: 1.07e+004 hr
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