Try beta.chemspider
3,7-Dibromo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
Brc3cc2C(=O)c1c(ccc(Br)c1)CCc2cc3
InChI=1S/C15H10Br2O/c16-11-5-3-9-1-2-10-4-6-12(17)8-14(10)15(18)13(9)7-11/h3-8H,1-2H2
VUPDRYTXGYYYBO-UHFFFAOYSA-N
CSID:7975017, http://www.chemspider.com/Chemical-Structure.7975017.html (accessed 19:36, Jul 7, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.92 (Adapted Stein & Brown method) Melting Pt (deg C): 157.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-007 (Modified Grain method) Subcooled liquid VP: 6.31E-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): 0.001561 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.485E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -5.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4688 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9461 (months ) Biowin4 (Primary Survey Model) : 2.8533 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0123 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3720 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): 0.000841 Pa (6.31E-006 mm Hg) Log Koa (Koawin est ): 11.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00357 Octanol/air (Koa) model: 0.0738 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.114 Mackay model : 0.222 Octanol/air (Koa) model: 0.855 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8294 E-12 cm3/molecule-sec Half-Life = 2.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9418 Log Koc: 3.974 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 = 3.321 (BCF = 2094) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 1.66E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6750 hours (281.2 days) Half-Life from Model Lake : 7.38E+004 hours (3075 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.168 53.2 1000 Water 2.03 1.44e+003 1000 Soil 39.9 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 4.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight