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2-Bromo-1,2-diphenylethanone
c1ccc(cc1)C(C(=O)c2ccccc2)Br
InChI=1S/C14H11BrO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13H
ZFFBIQMNKOJDJE-UHFFFAOYSA-N
CSID:92700, http://www.chemspider.com/Chemical-Structure.92700.html (accessed 16:40, May 11, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.15 (Adapted Stein & Brown method) Melting Pt (deg C): 105.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-005 (Modified Grain method) Subcooled liquid VP: 0.000154 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): 13.01 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.985E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -5.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8334 Biowin2 (Non-Linear Model) : 0.1001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6416 (weeks-months) Biowin4 (Primary Survey Model) : 3.4737 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1805 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3184 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): 0.0205 Pa (0.000154 mm Hg) Log Koa (Koawin est ): 9.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000146 Octanol/air (Koa) model: 0.000294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00525 Mackay model : 0.0116 Octanol/air (Koa) model: 0.023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1958 E-12 cm3/molecule-sec Half-Life = 2.549 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.591 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3286 Log Koc: 3.517 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 = 1.272 (BCF = 18.69) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 9.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.064E+004 hours (443.3 days) Half-Life from Model Lake : 1.162E+005 hours (4842 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.439 61.2 1000 Water 13.4 900 1000 Soil 84.8 1.8e+003 1000 Sediment 1.38 8.1e+003 0 Persistence Time: 1.52e+003 hr
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