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3-(2-Bromophenoxy)-2-methyl-7-[(4-methylbenzyl)oxy]-4H-chromen-4-one
Cc1ccc(cc1)COc2ccc3c(c2)oc(c(c3=O)Oc4ccccc4Br)C
InChI=1S/C24H19BrO4/c1-15-7-9-17(10-8-15)14-27-18-11-12-19-22(13-18)28-16(2)24(23(19)26)29-21-6-4-3-5-20(21)25/h3-13H,14H2,1-2H3
RTPYFRYBCDYGQA-UHFFFAOYSA-N
CSID:1525865, http://www.chemspider.com/Chemical-Structure.1525865.html (accessed 15:06, Jun 16, 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) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.62 (Adapted Stein & Brown method) Melting Pt (deg C): 227.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-011 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 0.002212 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00044147 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 : 6.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.249E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: -7.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8796 Biowin2 (Non-Linear Model) : 0.8571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7941 (months ) Biowin4 (Primary Survey Model) : 3.1837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3162 Biowin6 (MITI Non-Linear Model): 0.0644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5302 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): 5.41E-007 Pa (4.06E-009 mm Hg) Log Koa (Koawin est ): 14.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54 Octanol/air (Koa) model: 60.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.4694 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.701E+005 Log Koc: 5.231 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 = 3.708 (BCF = 5100) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 6.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.928E+006 hours (8.035E+004 days) Half-Life from Model Lake : 2.104E+007 hours (8.766E+005 days) Removal In Wastewater Treatment: Total removal: 93.74 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.00363 0.35 1000 Water 1.67 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.51e+003 hr
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