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3-Bromo-2-(2,4-dibromophenoxy)benzaldehyde
c1cc(c(c(c1)Br)Oc2ccc(cc2Br)Br)C=O
InChI=1S/C13H7Br3O2/c14-9-4-5-12(11(16)6-9)18-13-8(7-17)2-1-3-10(13)15/h1-7H
NQBUWDPQCNTQOP-UHFFFAOYSA-N
CSID:556920, http://www.chemspider.com/Chemical-Structure.556920.html (accessed 18:54, Jul 6, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.82 (Adapted Stein & Brown method) Melting Pt (deg C): 165.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-007 (Modified Grain method) Subcooled liquid VP: 3.42E-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): 0.0308 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.80647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-008 atm-m3/mole Group Method: 1.07E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.285E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -6.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6260 Biowin2 (Non-Linear Model) : 0.7735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7943 (months ) Biowin4 (Primary Survey Model) : 3.0335 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5745 Biowin6 (MITI Non-Linear Model): 0.3238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5641 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): 0.000456 Pa (3.42E-006 mm Hg) Log Koa (Koawin est ): 11.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00658 Octanol/air (Koa) model: 0.129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.192 Mackay model : 0.345 Octanol/air (Koa) model: 0.911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.8859 E-12 cm3/molecule-sec Half-Life = 0.598 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2292 Log Koc: 3.360 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 = 3.610 (BCF = 4070) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 1.07E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.141E+004 hours (475.6 days) Half-Life from Model Lake : 1.247E+005 hours (5195 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.113 14.4 1000 Water 4.38 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 45.3 1.3e+004 0 Persistence Time: 3.51e+003 hr
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