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1-[4-(Allyloxy)phenyl]-7-fluoro-2-(2-methoxyethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
COCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)F)c4ccc(cc4)OCC=C
InChI=1S/C23H20FNO5/c1-3-11-29-16-7-4-14(5-8-16)20-19-21(26)17-13-15(24)6-9-18(17)30-22(19)23(27)25(20)10-12-28-2/h3-9,13,20H,1,10-12H2,2H3
OYACQLJQGRMGBT-UHFFFAOYSA-N
CSID:2942494, http://www.chemspider.com/Chemical-Structure.2942494.html (accessed 06:13, May 2, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.15 (Adapted Stein & Brown method) Melting Pt (deg C): 233.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-011 (Modified Grain method) Subcooled liquid VP: 1.94E-009 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): 1.695 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.976 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.496E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -14.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2068 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1423 (months ) Biowin4 (Primary Survey Model) : 3.4979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1630 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2515 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): 2.59E-007 Pa (1.94E-009 mm Hg) Log Koa (Koawin est ): 18.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.6 Octanol/air (Koa) model: 2.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.3246 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.349000 E-17 cm3/molecule-sec Half-Life = 0.075 Days (at 7E11 mol/cm3) Half-Life = 1.792 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 278.1 Log Koc: 2.444 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 = 2.184 (BCF = 152.7) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.872E+012 hours (4.113E+011 days) Half-Life from Model Lake : 1.077E+014 hours (4.487E+012 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 4.02e-007 0.821 1000 Water 8.81 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.88e+003 hr
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