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2-Fluoro-N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide
Cc1cc(ccc1c2cc3ccccc3oc2=O)NC(=O)c4ccccc4F
InChI=1S/C23H16FNO3/c1-14-12-16(25-22(26)18-7-3-4-8-20(18)24)10-11-17(14)19-13-15-6-2-5-9-21(15)28-23(19)27/h2-13H,1H3,(H,25,26)
CJPCFPWQONARPT-UHFFFAOYSA-N
CSID:1142553, http://www.chemspider.com/Chemical-Structure.1142553.html (accessed 20:08, Jul 3, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.21 (Adapted Stein & Brown method) Melting Pt (deg C): 251.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-013 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 0.4067 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.000E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -11.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1988 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9782 (months ) Biowin4 (Primary Survey Model) : 3.6884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2271 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0550 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): 2.85E-008 Pa (2.14E-010 mm Hg) Log Koa (Koawin est ): 16.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 3.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.1428 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.970 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 3.38E+004 Log Koc: 4.529 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 = 2.943 (BCF = 877.4) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 9.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+010 hours (5.186E+008 days) Half-Life from Model Lake : 1.358E+011 hours (5.657E+009 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.00237 0.855 1000 Water 7.5 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 12.5 1.3e+004 0 Persistence Time: 3.01e+003 hr
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