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(6-Fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
c1c(cc(c2c1COCO2)COC(=O)c3cc(c[nH]3)Cl)F
InChI=1S/C14H11ClFNO4/c15-10-3-12(17-4-10)14(18)20-6-9-2-11(16)1-8-5-19-7-21-13(8)9/h1-4,17H,5-7H2
GTBLUAGRUKRZAX-UHFFFAOYSA-N
CSID:10902673, http://www.chemspider.com/Chemical-Structure.10902673.html (accessed 01:44, Apr 25, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.28 (Adapted Stein & Brown method) Melting Pt (deg C): 144.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-007 (Modified Grain method) Subcooled liquid VP: 1.28E-005 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): 93.47 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.491E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -10.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4350 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9680 (months ) Biowin4 (Primary Survey Model) : 3.5410 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3625 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1027 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): 0.00171 Pa (1.28E-005 mm Hg) Log Koa (Koawin est ): 12.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00176 Octanol/air (Koa) model: 2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0597 Mackay model : 0.123 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.6248 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 515.3 Log Koc: 2.712 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec Kb Half-Life at pH 8: 63.443 days Kb Half-Life at pH 7: 1.737 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.143 (BCF = 13.9) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 7.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.405E+009 hours (5.853E+007 days) Half-Life from Model Lake : 1.533E+010 hours (6.385E+008 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 4.76e-006 7.2 1000 Water 16.1 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 2.27e+003 hr
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