7-Chloro-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1,9(2H,10H)-acridinedione
c1cc(ccc1C2Cc3c(c(=O)c4cc(ccc4n3O)Cl)C(=O)C2)C(F)(F)F
InChI=1S/C20H13ClF3NO3/c21-13-5-6-15-14(9-13)19(27)18-16(25(15)28)7-11(8-17(18)26)10-1-3-12(4-2-10)20(22,23)24/h1-6,9,11,28H,7-8H2
AWHZKKVSUJJVNL-UHFFFAOYSA-N
CSID:61959, http://www.chemspider.com/Chemical-Structure.61959.html (accessed 18:44, Apr 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.79 (Adapted Stein & Brown method) Melting Pt (deg C): 232.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-014 (Modified Grain method) Subcooled liquid VP: 9.01E-012 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): 0.1879 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.499E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -13.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0101 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4921 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7714 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1312 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8860 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): 1.2E-009 Pa (9.01E-012 mm Hg) Log Koa (Koawin est ): 18.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E+003 Octanol/air (Koa) model: 3.21E+005 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 = 78.5539 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.634 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.428330 E-17 cm3/molecule-sec Half-Life = 0.802 Days (at 7E11 mol/cm3) Half-Life = 19.256 Hrs 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 : 4.591E+004 Log Koc: 4.662 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 = 3.054 (BCF = 1133) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 1.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.326E+011 hours (3.469E+010 days) Half-Life from Model Lake : 9.083E+012 hours (3.785E+011 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.000315 2.79 1000 Water 3.12 4.32e+003 1000 Soil 85.3 8.64e+003 1000 Sediment 11.6 3.89e+004 0 Persistence Time: 9.11e+003 hr
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