Try beta.chemspider
{[7-Chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy}acetic acid
c1ccc(c(c1)c2c3ccc(c(c3on2)Cl)OCC(=O)O)F
InChI=1S/C15H9ClFNO4/c16-13-11(21-7-12(19)20)6-5-9-14(18-22-15(9)13)8-3-1-2-4-10(8)17/h1-6H,7H2,(H,19,20)
WJZOWJVEWDHPNU-UHFFFAOYSA-N
CSID:168724, http://www.chemspider.com/Chemical-Structure.168724.html (accessed 11:06, Apr 30, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.03 (Adapted Stein & Brown method) Melting Pt (deg C): 195.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-009 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 16.93 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.426E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -10.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1934 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1812 (months ) Biowin4 (Primary Survey Model) : 3.6944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2538 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2520 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): 3.11E-005 Pa (2.33E-007 mm Hg) Log Koa (Koawin est ): 13.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0966 Octanol/air (Koa) model: 24.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.777 Mackay model : 0.885 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8463 E-12 cm3/molecule-sec Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.192 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7116 Log Koc: 3.852 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 = 0.500 (BCF = 3.162) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.211E+008 hours (3.838E+007 days) Half-Life from Model Lake : 1.005E+010 hours (4.187E+008 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 3.23e-005 14.4 1000 Water 8.94 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.15 1.3e+004 0 Persistence Time: 2.86e+003 hr
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