Try beta.chemspider
7-(4-Fluorophenyl)-6H-[1,3]dioxolo[4,5-h]chromen-6-one
c1cc(ccc1c2coc3c(c2=O)ccc4c3OCO4)F
InChI=1S/C16H9FO4/c17-10-3-1-9(2-4-10)12-7-19-15-11(14(12)18)5-6-13-16(15)21-8-20-13/h1-7H,8H2
CBCRTIHIQHAWJX-UHFFFAOYSA-N
CSID:3436007, http://www.chemspider.com/Chemical-Structure.3436007.html (accessed 16:36, Jul 7, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.18 (Adapted Stein & Brown method) Melting Pt (deg C): 155.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-007 (Modified Grain method) Subcooled liquid VP: 9.2E-006 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): 455.9 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2308.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.495E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -7.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2330 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1156 (months ) Biowin4 (Primary Survey Model) : 3.3997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0772 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0499 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): 0.00123 Pa (9.2E-006 mm Hg) Log Koa (Koawin est ): 8.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00245 Octanol/air (Koa) model: 0.000179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0812 Mackay model : 0.164 Octanol/air (Koa) model: 0.0141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.9593 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.285000 E-17 cm3/molecule-sec Half-Life = 0.157 Days (at 7E11 mol/cm3) Half-Life = 3.775 Hrs Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.672 (BCF = 4.697) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 2.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.887E+005 hours (2.036E+004 days) Half-Life from Model Lake : 5.331E+006 hours (2.221E+005 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.0125 0.847 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0952 1.3e+004 0 Persistence Time: 1.39e+003 hr
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