6-Bromo-2-hydroxy-1-naphthaldehyde
c1cc(c(c2c1cc(cc2)Br)C=O)O
InChI=1S/C11H7BrO2/c12-8-2-3-9-7(5-8)1-4-11(14)10(9)6-13/h1-6,14H
GSZLSWQEDNSDKG-UHFFFAOYSA-N
CSID:642634, http://www.chemspider.com/Chemical-Structure.642634.html (accessed 04:15, Mar 19, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.95 (Adapted Stein & Brown method) Melting Pt (deg C): 133.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-006 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 29.49 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-008 atm-m3/mole Group Method: 9.96E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.389E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -5.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9181 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5870 (weeks-months) Biowin4 (Primary Survey Model) : 3.5683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6487 Biowin6 (MITI Non-Linear Model): 0.6484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5622 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): 0.00205 Pa (1.54E-005 mm Hg) Log Koa (Koawin est ): 9.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00146 Octanol/air (Koa) model: 0.00103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0501 Mackay model : 0.105 Octanol/air (Koa) model: 0.0762 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.8807 E-12 cm3/molecule-sec Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.295 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 991.7 Log Koc: 2.996 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 = 2.436 (BCF = 273) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 6.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.356E+004 hours (565.2 days) Half-Life from Model Lake : 1.481E+005 hours (6171 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.195 8.59 1000 Water 14.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 4.01 8.1e+003 0 Persistence Time: 1.33e+003 hr
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