Try beta.chemspider
6-Bromo-2-naphthyl acetate
CC(=O)Oc1ccc2cc(ccc2c1)Br
InChI=1S/C12H9BrO2/c1-8(14)15-12-5-3-9-6-11(13)4-2-10(9)7-12/h2-7H,1H3
IXQUUGRFWVXBEZ-UHFFFAOYSA-N
CSID:72840, http://www.chemspider.com/Chemical-Structure.72840.html (accessed 19:31, Jun 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.23 (Adapted Stein & Brown method) Melting Pt (deg C): 101.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-005 (Modified Grain method) Subcooled liquid VP: 0.000265 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): 14.7 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.127E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -3.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6852 Biowin2 (Non-Linear Model) : 0.8383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6175 (weeks-months) Biowin4 (Primary Survey Model) : 3.5407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4837 Biowin6 (MITI Non-Linear Model): 0.3920 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3558 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): 0.0353 Pa (0.000265 mm Hg) Log Koa (Koawin est ): 7.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.49E-005 Octanol/air (Koa) model: 1.09E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00306 Mackay model : 0.00675 Octanol/air (Koa) model: 0.00087 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0277 E-12 cm3/molecule-sec Half-Life = 1.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.989 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0049 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1304 Log Koc: 3.115 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.115 (BCF = 130.3) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 2.52E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 380 hours (15.83 days) Half-Life from Model Lake : 4281 hours (178.4 days) Removal In Wastewater Treatment: Total removal: 17.32 percent Total biodegradation: 0.22 percent Total sludge adsorption: 16.99 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.926 32 1000 Water 17.3 900 1000 Soil 79.9 1.8e+003 1000 Sediment 1.84 8.1e+003 0 Persistence Time: 1.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight