Try beta.chemspider
3-Bromo-2-hydroxy-9H-fluoren-9-one
c1ccc2c(c1)-c3cc(c(cc3C2=O)O)Br
InChI=1S/C13H7BrO2/c14-11-5-9-7-3-1-2-4-8(7)13(16)10(9)6-12(11)15/h1-6,15H
GDPRHYMHRAOGCR-UHFFFAOYSA-N
CSID:229837, http://www.chemspider.com/Chemical-Structure.229837.html (accessed 01:42, Jul 8, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.81 (Adapted Stein & Brown method) Melting Pt (deg C): 159.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.4E-008 (Modified Grain method) Subcooled liquid VP: 2E-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): 2.092 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.987 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.453E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -8.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6289 Biowin2 (Non-Linear Model) : 0.1072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4891 (weeks-months) Biowin4 (Primary Survey Model) : 3.3148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2918 Biowin6 (MITI Non-Linear Model): 0.1334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0477 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): 0.000267 Pa (2E-006 mm Hg) Log Koa (Koawin est ): 12.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0113 Octanol/air (Koa) model: 1.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.289 Mackay model : 0.474 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2914 E-12 cm3/molecule-sec Half-Life = 2.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2885 Log Koc: 3.460 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 = 1.510 (BCF = 32.33) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 2.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.456E+007 hours (1.44E+006 days) Half-Life from Model Lake : 3.77E+008 hours (1.571E+007 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.000305 48.5 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.36 8.1e+003 0 Persistence Time: 1.88e+003 hr
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