2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl-4H-chromen-4-one
Cc1cc2c(=O)cc(oc2cc1C)c3ccc4c(c3)OCCO4
InChI=1S/C19H16O4/c1-11-7-14-15(20)10-17(23-18(14)8-12(11)2)13-3-4-16-19(9-13)22-6-5-21-16/h3-4,7-10H,5-6H2,1-2H3
FCOIBZINEBSYGO-UHFFFAOYSA-N
CSID:634907, http://www.chemspider.com/Chemical-Structure.634907.html (accessed 01:03, Apr 20, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.71 (Adapted Stein & Brown method) Melting Pt (deg C): 182.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-008 (Modified Grain method) Subcooled liquid VP: 9.9E-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): 17.79 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.822 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 : 3.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.154E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -6.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1541 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2701 (weeks-months) Biowin4 (Primary Survey Model) : 3.3012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2743 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3608 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): 0.000132 Pa (9.9E-007 mm Hg) Log Koa (Koawin est ): 10.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0227 Octanol/air (Koa) model: 0.00296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.451 Mackay model : 0.645 Octanol/air (Koa) model: 0.192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.9683 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.006 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.600000 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.198 Hrs Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.8 Log Koc: 1.897 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 = 0.976 (BCF = 9.457) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 3.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.727E+005 hours (1.136E+004 days) Half-Life from Model Lake : 2.975E+006 hours (1.24E+005 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.0197 0.661 1000 Water 16.4 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.691 8.1e+003 0 Persistence Time: 1.22e+003 hr
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