Try beta.chemspider
3,4,5-Tribromo-2-hydroxybenzaldehyde
Brc1cc(C=O)c(O)c(Br)c1Br
InChI=1S/C7H3Br3O2/c8-4-1-3(2-11)7(12)6(10)5(4)9/h1-2,12H
FVARHASQERLLIC-UHFFFAOYSA-N
CSID:5510009, http://www.chemspider.com/Chemical-Structure.5510009.html (accessed 02:38, Jul 2, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.45 (Adapted Stein & Brown method) Melting Pt (deg C): 133.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-006 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 2.111 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 270.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-007 atm-m3/mole Group Method: 2.50E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.965E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -5.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6461 Biowin2 (Non-Linear Model) : 0.7249 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0769 (months ) Biowin4 (Primary Survey Model) : 3.1059 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6288 Biowin6 (MITI Non-Linear Model): 0.5064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9439 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): 0.0036 Pa (2.7E-005 mm Hg) Log Koa (Koawin est ): 10.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000833 Octanol/air (Koa) model: 0.00259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0292 Mackay model : 0.0625 Octanol/air (Koa) model: 0.172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0953 E-12 cm3/molecule-sec Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.508 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0459 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 244.1 Log Koc: 2.388 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 = 2.501 (BCF = 317.2) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 1.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9993 hours (416.4 days) Half-Life from Model Lake : 1.092E+005 hours (4549 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.181 15 1000 Water 9.46 1.44e+003 1000 Soil 76.2 2.88e+003 1000 Sediment 14.1 1.3e+004 0 Persistence Time: 2.3e+003 hr
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