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2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl 4-chlorobenzoate
c1cc(ccc1C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)Cl
InChI=1S/C16H12ClNO5/c17-11-3-1-10(2-4-11)16(20)21-8-15(19)18-12-5-6-13-14(7-12)23-9-22-13/h1-7H,8-9H2,(H,18,19)
ZQJZNCRDIYNMCH-UHFFFAOYSA-N
CSID:1558879, http://www.chemspider.com/Chemical-Structure.1558879.html (accessed 17:05, Jun 14, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.56 (Adapted Stein & Brown method) Melting Pt (deg C): 207.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-010 (Modified Grain method) Subcooled liquid VP: 5.34E-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): 559 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.910E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -10.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0959 Biowin2 (Non-Linear Model) : 0.0212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3237 (weeks-months) Biowin4 (Primary Survey Model) : 3.6158 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3194 Biowin6 (MITI Non-Linear Model): 0.0484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1730 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): 7.12E-006 Pa (5.34E-008 mm Hg) Log Koa (Koawin est ): 11.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.421 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.896 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.9297 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.92 Log Koc: 1.543 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.962E-001 L/mol-sec Kb Half-Life at pH 8: 27.082 days Kb Half-Life at pH 7: 270.821 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.330 (BCF = 2.138) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 1.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.767E+008 hours (3.653E+007 days) Half-Life from Model Lake : 9.564E+009 hours (3.985E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000345 0.936 1000 Water 35.9 900 1000 Soil 64.1 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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