2,9-Dibromo-7H-benzo[de]anthracen-7-one
c1cc2cc(cc-3c2c(c1)C(=O)c4c3ccc(c4)Br)Br
InChI=1S/C17H8Br2O/c18-10-4-5-12-14-8-11(19)6-9-2-1-3-13(16(9)14)17(20)15(12)7-10/h1-8H
UEGNJEQZORJLBN-UHFFFAOYSA-N
CSID:117531, http://www.chemspider.com/Chemical-Structure.117531.html (accessed 08:08, Mar 29, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.57 (Adapted Stein & Brown method) Melting Pt (deg C): 196.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-009 (Modified Grain method) Subcooled liquid VP: 2.13E-007 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): 0.0007818 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.208E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3490 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0471 (months ) Biowin4 (Primary Survey Model) : 2.9586 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0747 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3192 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): 2.84E-005 Pa (2.13E-007 mm Hg) Log Koa (Koawin est ): 12.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.106 Octanol/air (Koa) model: 1.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.9879 E-12 cm3/molecule-sec Half-Life = 1.531 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.368 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.204E+004 Log Koc: 4.506 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 = 3.470 (BCF = 2952) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.098E+005 hours (4577 days) Half-Life from Model Lake : 1.198E+006 hours (4.994E+004 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.0682 36.7 1000 Water 1.68 1.44e+003 1000 Soil 41.7 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 5.37e+003 hr
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