Try beta.chemspider
7-Bromo-9-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one
CC1(CC(=C(C(=O)C1)C2c3cc(ccc3OC4=C2C(=O)CC(C4)(C)C)Br)O)C
InChI=1S/C23H25BrO4/c1-22(2)8-14(25)20(15(26)9-22)19-13-7-12(24)5-6-17(13)28-18-11-23(3,4)10-16(27)21(18)19/h5-7,19,25H,8-11H2,1-4H3
KKGFFQSFDZJSEK-UHFFFAOYSA-N
CSID:2590683, http://www.chemspider.com/Chemical-Structure.2590683.html (accessed 12:47, Apr 24, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.20 (Adapted Stein & Brown method) Melting Pt (deg C): 234.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-014 (Modified Grain method) Subcooled liquid VP: 6.58E-012 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): 0.03969 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.345E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -10.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0535 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9260 (months ) Biowin4 (Primary Survey Model) : 3.0090 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1288 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3610 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): 8.77E-010 Pa (6.58E-012 mm Hg) Log Koa (Koawin est ): 15.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E+003 Octanol/air (Koa) model: 1.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.9365 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.071 Min Ozone Reaction: OVERALL Ozone Rate Constant = 16.038401 E-17 cm3/molecule-sec Half-Life = 0.071 Days (at 7E11 mol/cm3) Half-Life = 1.715 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106 Log Koc: 2.025 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 = 3.451 (BCF = 2825) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 8.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.399E+009 hours (5.83E+007 days) Half-Life from Model Lake : 1.527E+010 hours (6.36E+008 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.00915 0.547 1000 Water 6.1 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 42.2 1.3e+004 0 Persistence Time: 2.76e+003 hr
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