Try beta.chemspider
2,4,6-Tribromo-3-hydroxybenzaldehyde
c1c(c(c(c(c1Br)O)Br)C=O)Br
InChI=1S/C7H3Br3O2/c8-4-1-5(9)7(12)6(10)3(4)2-11/h1-2,12H
FAWOIFAFFUDNJX-UHFFFAOYSA-N
CSID:173834, http://www.chemspider.com/Chemical-Structure.173834.html (accessed 02:52, 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) = 3.90 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): 9.73 log Kow used: 3.90 (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 : 8.84E-011 atm-m3/mole Group Method: 2.50E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.077E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -8.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.342 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 ): 12.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000833 Octanol/air (Koa) model: 0.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0292 Mackay model : 0.0625 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1283 E-12 cm3/molecule-sec Half-Life = 0.624 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.494 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 = 1.903 (BCF = 79.98) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 2.5E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.436E+006 hours (1.848E+005 days) Half-Life from Model Lake : 4.839E+007 hours (2.016E+006 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.00121 15 1000 Water 8.63 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.03 1.3e+004 0 Persistence Time: 2.9e+003 hr
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