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1-(3-Bromo-2-hydroxy-5-methylphenyl)-1-octanone
CCCCCCCC(=O)c1cc(cc(c1O)Br)C
InChI=1S/C15H21BrO2/c1-3-4-5-6-7-8-14(17)12-9-11(2)10-13(16)15(12)18/h9-10,18H,3-8H2,1-2H3
KZDNVTAUUGNFHU-UHFFFAOYSA-N
CSID:2548006, http://www.chemspider.com/Chemical-Structure.2548006.html (accessed 19:03, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.13 (Adapted Stein & Brown method) Melting Pt (deg C): 137.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-007 (Modified Grain method) Subcooled liquid VP: 6.19E-006 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): 0.1462 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.833 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-006 atm-m3/mole Group Method: 4.77E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.271E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -3.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7738 Biowin2 (Non-Linear Model) : 0.4401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6283 (weeks-months) Biowin4 (Primary Survey Model) : 3.4603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4838 Biowin6 (MITI Non-Linear Model): 0.3660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2791 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): 0.000825 Pa (6.19E-006 mm Hg) Log Koa (Koawin est ): 10.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00363 Octanol/air (Koa) model: 0.00435 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.116 Mackay model : 0.225 Octanol/air (Koa) model: 0.258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1031 E-12 cm3/molecule-sec Half-Life = 0.884 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8434 Log Koc: 3.926 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 = 3.353 (BCF = 2253) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 3.09E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 337.2 hours (14.05 days) Half-Life from Model Lake : 3826 hours (159.4 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.245 21.2 1000 Water 2.9 900 1000 Soil 33 1.8e+003 1000 Sediment 63.8 8.1e+003 0 Persistence Time: 2.85e+003 hr
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