Try beta.chemspider
({5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl}oxy)acetic acid
c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)OCC(=O)O)[N+](=O)[O-]
InChI=1S/C16H9ClF3NO7/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23/h1-6H,7H2,(H,22,23)
DHAHEVIQIYRFRG-UHFFFAOYSA-N
CSID:83417, http://www.chemspider.com/Chemical-Structure.83417.html (accessed 16:43, Apr 23, 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) = 3.72 Log Kow (Exper. database match) = 4.27 Exper. Ref: Nandihalli,UB et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.31 (Adapted Stein & Brown method) Melting Pt (deg C): 209.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-010 (Modified Grain method) Subcooled liquid VP: 4.29E-008 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): 0.5272 log Kow used: 4.27 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.017E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (exp database) Log Kaw used: -10.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0814 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8292 (months ) Biowin4 (Primary Survey Model) : 3.3857 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1531 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2098 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): 5.72E-006 Pa (4.29E-008 mm Hg) Log Koa (Koawin est ): 14.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.524 Octanol/air (Koa) model: 110 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9648 E-12 cm3/molecule-sec Half-Life = 5.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1559 Log Koc: 3.193 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.848E+001 L/mol-sec Kb Half-Life at pH 8: 10.418 hours Kb Half-Life at pH 7: 4.341 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.27 (expkow database) Volatilization from Water: Henry LC: 1.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.176E+009 hours (4.9E+007 days) Half-Life from Model Lake : 1.283E+010 hours (5.345E+008 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000137 131 1000 Water 8.11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.66 1.3e+004 0 Persistence Time: 3e+003 hr
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