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2-({2-[(Difluoromethyl)sulfanyl]phenyl}amino)-2-oxoethyl (9-oxo-10(9H)-acridinyl)acetate
c1ccc2c(c1)c(=O)c3ccccc3n2CC(=O)OCC(=O)Nc4ccccc4SC(F)F
InChI=1S/C24H18F2N2O4S/c25-24(26)33-20-12-6-3-9-17(20)27-21(29)14-32-22(30)13-28-18-10-4-1-7-15(18)23(31)16-8-2-5-11-19(16)28/h1-12,24H,13-14H2,(H,27,29)
FTAJNNLVPOTEJT-UHFFFAOYSA-N
CSID:11790761, http://www.chemspider.com/Chemical-Structure.11790761.html (accessed 20:38, Jul 19, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.93 (Adapted Stein & Brown method) Melting Pt (deg C): 271.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-014 (Modified Grain method) Subcooled liquid VP: 1.54E-011 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): 0.275 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020836 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.725E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -14.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7104 Biowin2 (Non-Linear Model) : 0.6109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9726 (months ) Biowin4 (Primary Survey Model) : 3.2960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0032 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2857 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): 2.05E-009 Pa (1.54E-011 mm Hg) Log Koa (Koawin est ): 17.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+003 Octanol/air (Koa) model: 4.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.9472 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.723E+004 Log Koc: 4.828 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.411E+000 L/mol-sec Kb Half-Life at pH 8: 5.684 days Kb Half-Life at pH 7: 56.844 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.720 (BCF = 5.251) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+013 hours (4.591E+011 days) Half-Life from Model Lake : 1.202E+014 hours (5.009E+012 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 6.47e-005 1.26 1000 Water 11 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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