Try beta.chemspider
3,5-Dibromo-2-hydroxy-2,4,6-cycloheptatrien-1-one
c1cc(=O)c(c(cc1Br)Br)O
InChI=1S/C7H4Br2O2/c8-4-1-2-6(10)7(11)5(9)3-4/h1-3H,(H,10,11)
ZRYCFUMALBOKMC-UHFFFAOYSA-N
CSID:542486, http://www.chemspider.com/Chemical-Structure.542486.html (accessed 12:30, May 4, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.70 (Adapted Stein & Brown method) Melting Pt (deg C): 118.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-007 (Modified Grain method) Subcooled liquid VP: 3.83E-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): 1634 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 88 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.529 mg/L Wat Sol (Exper. database match) = 88.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -4.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6875 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7760 (weeks ) Biowin4 (Primary Survey Model) : 3.6219 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3703 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0746 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): 0.000511 Pa (3.83E-006 mm Hg) Log Koa (Koawin est ): 5.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00587 Octanol/air (Koa) model: 2.03E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.175 Mackay model : 0.32 Octanol/air (Koa) model: 1.62E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4596 E-12 cm3/molecule-sec Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.302 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.190876 E-17 cm3/molecule-sec Half-Life = 6.004 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.247 (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 = 0.195 (BCF = 1.565) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 4.28E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2290 hours (95.43 days) Half-Life from Model Lake : 2.513E+004 hours (1047 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.31 14.9 1000 Water 40.1 360 1000 Soil 58.5 720 1000 Sediment 0.0835 3.24e+003 0 Persistence Time: 403 hr
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