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2-(4-Bromophenyl)-1-(3,4-dimethoxyphenyl)ethanone
COc1ccc(cc1OC)C(=O)Cc2ccc(cc2)Br
InChI=1S/C16H15BrO3/c1-19-15-8-5-12(10-16(15)20-2)14(18)9-11-3-6-13(17)7-4-11/h3-8,10H,9H2,1-2H3
MXGKGYJSNIOYPZ-UHFFFAOYSA-N
CSID:318022, http://www.chemspider.com/Chemical-Structure.318022.html (accessed 05:13, Apr 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.53 (Adapted Stein & Brown method) Melting Pt (deg C): 147.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-007 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 3.439 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3677 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.170E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -7.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8029 Biowin2 (Non-Linear Model) : 0.7670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1089 (months ) Biowin4 (Primary Survey Model) : 3.2741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3926 Biowin6 (MITI Non-Linear Model): 0.1955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1487 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): 0.00151 Pa (1.13E-005 mm Hg) Log Koa (Koawin est ): 11.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00199 Octanol/air (Koa) model: 0.0454 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0671 Mackay model : 0.137 Octanol/air (Koa) model: 0.784 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8118 E-12 cm3/molecule-sec Half-Life = 0.514 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.167 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1631 Log Koc: 3.212 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 = 1.476 (BCF = 29.9) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.745E+005 hours (4.06E+004 days) Half-Life from Model Lake : 1.063E+007 hours (4.43E+005 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.00548 12.3 1000 Water 8.68 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.14 1.3e+004 0 Persistence Time: 2.87e+003 hr
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