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2-(4-Fluorophenoxy)-N-(3-hydroxyphenyl)acetamide
c1cc(cc(c1)O)NC(=O)COc2ccc(cc2)F
InChI=1S/C14H12FNO3/c15-10-4-6-13(7-5-10)19-9-14(18)16-11-2-1-3-12(17)8-11/h1-8,17H,9H2,(H,16,18)
FCOALAGLFYCVKI-UHFFFAOYSA-N
CSID:4960809, http://www.chemspider.com/Chemical-Structure.4960809.html (accessed 08:08, Apr 27, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.31 (Adapted Stein & Brown method) Melting Pt (deg C): 181.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-009 (Modified Grain method) Subcooled liquid VP: 2.15E-007 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): 271.8 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2057.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.298E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -12.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2710 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1589 (months ) Biowin4 (Primary Survey Model) : 3.8065 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4535 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2105 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): 2.87E-005 Pa (2.15E-007 mm Hg) Log Koa (Koawin est ): 14.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 41.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.791 Mackay model : 0.893 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.4131 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1767 Log Koc: 3.247 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 = 0.992 (BCF = 9.823) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 2.3E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.114E+010 hours (1.714E+009 days) Half-Life from Model Lake : 4.489E+011 hours (1.87E+010 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 9.11e-007 1.26 1000 Water 19.2 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 0.099 1.3e+004 0 Persistence Time: 2.09e+003 hr
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