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5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methoxy-4H-chromen-4-one
COC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)N)F)N)F
InChI=1S/C16H11F3N2O3/c1-23-16-12(18)14(21)11-9(22)5-10(24-15(11)13(16)19)6-2-3-8(20)7(17)4-6/h2-5H,20-21H2,1H3
FFVSQFTYPNKKQL-UHFFFAOYSA-N
CSID:8672468, http://www.chemspider.com/Chemical-Structure.8672468.html (accessed 20:53, Apr 26, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.63 (Adapted Stein & Brown method) Melting Pt (deg C): 194.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-009 (Modified Grain method) Subcooled liquid VP: 2.67E-007 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): 72.85 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.709E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -13.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.0394 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8266 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3182 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0121 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1948 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): 3.56E-005 Pa (2.67E-007 mm Hg) Log Koa (Koawin est ): 16.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0843 Octanol/air (Koa) model: 3.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.2446 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2213 Log Koc: 3.345 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 = 0.274 (BCF = 1.881) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 4.24E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.532E+012 hours (1.055E+011 days) Half-Life from Model Lake : 2.762E+013 hours (1.151E+012 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 7.32e-009 0.78 1000 Water 14.8 4.32e+003 1000 Soil 85.1 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 4.17e+003 hr
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