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5-Bromo-2-(octyloxy)benzaldehyde
CCCCCCCCOc1ccc(cc1C=O)Br
InChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-10-18-15-9-8-14(16)11-13(15)12-17/h8-9,11-12H,2-7,10H2,1H3
HQXAHYUQUNEZNE-UHFFFAOYSA-N
CSID:2734316, http://www.chemspider.com/Chemical-Structure.2734316.html (accessed 19:15, Jul 5, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.10 (Adapted Stein & Brown method) Melting Pt (deg C): 119.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-006 (Modified Grain method) Subcooled liquid VP: 6.44E-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): 0.0611 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-006 atm-m3/mole Group Method: 1.02E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.052E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -4.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0131 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6335 (weeks-months) Biowin4 (Primary Survey Model) : 3.7851 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9246 Biowin6 (MITI Non-Linear Model): 0.9197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6350 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): 0.00859 Pa (6.44E-005 mm Hg) Log Koa (Koawin est ): 10.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000349 Octanol/air (Koa) model: 0.00344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0125 Mackay model : 0.0272 Octanol/air (Koa) model: 0.216 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.9046 E-12 cm3/molecule-sec Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.478 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0198 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2792 Log Koc: 3.446 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 = 2.511 (BCF = 324.7) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 11.97 hours Half-Life from Model Lake : 278.9 hours (11.62 days) Removal In Wastewater Treatment: Total removal: 92.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.138 6.96 1000 Water 3.5 900 1000 Soil 36.2 1.8e+003 1000 Sediment 60.2 8.1e+003 0 Persistence Time: 2.4e+003 hr
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