Try beta.chemspider
5-[(2,4,6-Tribromophenoxy)methyl]-2-furaldehyde
c1cc(oc1COc2c(cc(cc2Br)Br)Br)C=O
InChI=1S/C12H7Br3O3/c13-7-3-10(14)12(11(15)4-7)17-6-9-2-1-8(5-16)18-9/h1-5H,6H2
SCGGVCQDZDTWIF-UHFFFAOYSA-N
CSID:862330, http://www.chemspider.com/Chemical-Structure.862330.html (accessed 02:42, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.27 (Adapted Stein & Brown method) Melting Pt (deg C): 164.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-007 (Modified Grain method) Subcooled liquid VP: 5.53E-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): 0.05306 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.188E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -6.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6241 Biowin2 (Non-Linear Model) : 0.7634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7855 (months ) Biowin4 (Primary Survey Model) : 3.0277 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4905 Biowin6 (MITI Non-Linear Model): 0.2286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7476 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): 0.000737 Pa (5.53E-006 mm Hg) Log Koa (Koawin est ): 12.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00407 Octanol/air (Koa) model: 0.289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.246 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.1363 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.286 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2245 Log Koc: 3.351 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 = 3.374 (BCF = 2366) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 4.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.029E+005 hours (1.262E+004 days) Half-Life from Model Lake : 3.304E+006 hours (1.377E+005 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.0137 4.57 1000 Water 5.27 1.44e+003 1000 Soil 64.9 2.88e+003 1000 Sediment 29.8 1.3e+004 0 Persistence Time: 3.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight