Try beta.chemspider
1,3-Bis(4-bromophenyl)acetone
c1cc(ccc1CC(=O)Cc2ccc(cc2)Br)Br
InChI=1S/C15H12Br2O/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2
DQQKEYDDVSREIE-UHFFFAOYSA-N
CSID:10274534, http://www.chemspider.com/Chemical-Structure.10274534.html (accessed 16:36, Jun 14, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.53 (Adapted Stein & Brown method) Melting Pt (deg C): 143.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-007 (Modified Grain method) Subcooled liquid VP: 1.49E-005 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): 0.2793 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.630E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -5.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4678 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9416 (months ) Biowin4 (Primary Survey Model) : 2.8504 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0228 Biowin6 (MITI Non-Linear Model): 0.0279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5628 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): 0.00199 Pa (1.49E-005 mm Hg) Log Koa (Koawin est ): 10.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00151 Octanol/air (Koa) model: 0.0107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0517 Mackay model : 0.108 Octanol/air (Koa) model: 0.46 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3918 E-12 cm3/molecule-sec Half-Life = 2.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.225 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9226 Log Koc: 3.965 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 = 3.120 (BCF = 1317) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 5.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.19E+004 hours (912.4 days) Half-Life from Model Lake : 2.39E+005 hours (9960 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.154 58.4 1000 Water 6.96 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 19.5 1.3e+004 0 Persistence Time: 3.05e+003 hr
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