6-Bromo-2-(3-bromophenyl)-4H-chromen-4-one
C1=CC(=CC(=C1)Br)C2=CC(=O)C3=C(O2)C=CC(=C3)Br
InChI=1S/C15H8Br2O2/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-8H
UIPGLQFPZVUUQW-UHFFFAOYSA-N
CSID:8220869, http://www.chemspider.com/Chemical-Structure.8220869.html (accessed 17:45, Apr 19, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.25 (Adapted Stein & Brown method) Melting Pt (deg C): 170.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-008 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 0.1239 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16259 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 : 5.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.200E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -6.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4847 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0067 (months ) Biowin4 (Primary Survey Model) : 3.0473 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2918 Biowin6 (MITI Non-Linear Model): 0.0820 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1193 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): 0.000336 Pa (2.52E-006 mm Hg) Log Koa (Koawin est ): 11.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00893 Octanol/air (Koa) model: 0.204 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.244 Mackay model : 0.417 Octanol/air (Koa) model: 0.942 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.1875 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.451 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): 0.33 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3871 Log Koc: 3.588 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 = 2.532 (BCF = 340.3) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 5.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.992E+005 hours (8300 days) Half-Life from Model Lake : 2.173E+006 hours (9.055E+004 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.0153 1.9 1000 Water 5.8 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 32.7 1.3e+004 0 Persistence Time: 3.17e+003 hr
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