Try beta.chemspider
3-Bromo-4-fluorobenzaldehyde
c1cc(c(cc1C=O)Br)F
InChI=1S/C7H4BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H
FAHZIKXYYRGSHF-UHFFFAOYSA-N
CSID:151517, http://www.chemspider.com/Chemical-Structure.151517.html (accessed 11:22, May 13, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.69 (Adapted Stein & Brown method) Melting Pt (deg C): 34.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0646 (Modified Grain method) Subcooled liquid VP: 0.0788 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): 171.4 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1446.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.24E-006 atm-m3/mole Group Method: 3.30E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.007E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -3.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0152 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2299 (months ) Biowin4 (Primary Survey Model) : 3.6114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7284 Biowin6 (MITI Non-Linear Model): 0.0620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6724 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): 10.5 Pa (0.0788 mm Hg) Log Koa (Koawin est ): 6.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.86E-007 Octanol/air (Koa) model: 6.07E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.03E-005 Mackay model : 2.28E-005 Octanol/air (Koa) model: 4.85E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1085 E-12 cm3/molecule-sec Half-Life = 0.625 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 87.49 Log Koc: 1.942 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 = 1.456 (BCF = 28.61) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 3.3E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 26.73 hours (1.114 days) Half-Life from Model Lake : 411.1 hours (17.13 days) Removal In Wastewater Treatment: Total removal: 5.98 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.15 percent Total to Air: 1.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.575 15 1000 Water 16.2 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 0.257 1.3e+004 0 Persistence Time: 1.31e+003 hr
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