Try beta.chemspider
(4-Bromophenyl)(2,3,4-trimethoxyphenyl)methanone
COc1ccc(c(c1OC)OC)C(=O)c2ccc(cc2)Br
InChI=1S/C16H15BrO4/c1-19-13-9-8-12(15(20-2)16(13)21-3)14(18)10-4-6-11(17)7-5-10/h4-9H,1-3H3
YPFLNXZMRKEHPL-UHFFFAOYSA-N
CSID:210106, http://www.chemspider.com/Chemical-Structure.210106.html (accessed 01:44, Jul 4, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.58 (Adapted Stein & Brown method) Melting Pt (deg C): 154.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-007 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 5.685 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.243E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -8.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8726 Biowin2 (Non-Linear Model) : 0.9331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0902 (months ) Biowin4 (Primary Survey Model) : 3.3967 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5881 Biowin6 (MITI Non-Linear Model): 0.3705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1669 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): 0.000767 Pa (5.75E-006 mm Hg) Log Koa (Koawin est ): 11.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00391 Octanol/air (Koa) model: 0.133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.238 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.6157 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2944 Log Koc: 3.469 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 = 1.192 (BCF = 15.56) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 1.6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.858E+006 hours (2.857E+005 days) Half-Life from Model Lake : 7.481E+007 hours (3.117E+006 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.00088 1.35 1000 Water 9.23 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.901 1.3e+004 0 Persistence Time: 2.79e+003 hr
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