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4-Methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]-6H-benzo[c]chromen-6-one
Cc1c(ccc2c1oc(=O)c3c2cccc3)Oc4ccc(cc4[N+](=O)[O-])C(F)(F)F
InChI=1S/C21H12F3NO5/c1-11-17(29-18-8-6-12(21(22,23)24)10-16(18)25(27)28)9-7-14-13-4-2-3-5-15(13)20(26)30-19(11)14/h2-10H,1H3
QPPYONSLHONHRD-UHFFFAOYSA-N
CSID:3657353, http://www.chemspider.com/Chemical-Structure.3657353.html (accessed 11:55, May 11, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.92 (Adapted Stein & Brown method) Melting Pt (deg C): 220.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.01757 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030854 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 : 6.91E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.588E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -5.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0304 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6809 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1718 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0496 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0773 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 11.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 0.0323 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 0.721 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.6723 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.557 Min Ozone Reaction: OVERALL Ozone Rate Constant = 28.425001 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 58.056 Min Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.258E+005 Log Koc: 5.354 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 = 3.588 (BCF = 3874) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 6.91E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.727E+004 hours (719.6 days) Half-Life from Model Lake : 1.886E+005 hours (7857 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.00303 0.48 1000 Water 2.57 4.32e+003 1000 Soil 57 8.64e+003 1000 Sediment 40.5 3.89e+004 0 Persistence Time: 7.41e+003 hr
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