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1-{3-[(2,4-Dibromophenoxy)methyl]-4-ethoxyphenyl}ethanone
CCOc1ccc(cc1COc2ccc(cc2Br)Br)C(=O)C
InChI=1S/C17H16Br2O3/c1-3-21-16-6-4-12(11(2)20)8-13(16)10-22-17-7-5-14(18)9-15(17)19/h4-9H,3,10H2,1-2H3
IWQGLBSYVKAZGO-UHFFFAOYSA-N
CSID:1582340, http://www.chemspider.com/Chemical-Structure.1582340.html (accessed 09:41, Apr 28, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.83 (Adapted Stein & Brown method) Melting Pt (deg C): 178.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.02215 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-010 atm-m3/mole Group Method: 2.18E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.790E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -7.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5937 Biowin2 (Non-Linear Model) : 0.0845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8424 (months ) Biowin4 (Primary Survey Model) : 3.0551 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3241 Biowin6 (MITI Non-Linear Model): 0.0923 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0872 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): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 13.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 6.64 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.6218 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.412 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4747 Log Koc: 3.676 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 = 2.937 (BCF = 865) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 2.18E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.557E+004 hours (2316 days) Half-Life from Model Lake : 6.064E+005 hours (2.527E+004 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0452 6.82 1000 Water 3.36 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 49.9 1.3e+004 0 Persistence Time: 4.01e+003 hr
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