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2-(2-Bromoethyl)furan
C1=COC(=C1)CCBr
InChI=1S/C6H7BrO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4H2
GHXHSSXMCLDXLI-UHFFFAOYSA-N
CSID:9161980, http://www.chemspider.com/Chemical-Structure.9161980.html (accessed 01:09, Jul 4, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.60 (Adapted Stein & Brown method) Melting Pt (deg C): -4.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.938 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 263.6 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 466.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.195E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -1.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6727 Biowin2 (Non-Linear Model) : 0.0341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7665 (weeks ) Biowin4 (Primary Survey Model) : 3.5621 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3066 Biowin6 (MITI Non-Linear Model): 0.0818 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8131 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): 114 Pa (0.852 mm Hg) Log Koa (Koawin est ): 4.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-008 Octanol/air (Koa) model: 3.63E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.54E-007 Mackay model : 2.11E-006 Octanol/air (Koa) model: 2.9E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.3877 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.53E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 1.413 (BCF = 25.9) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 0.000908 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.203 hours Half-Life from Model Lake : 135 hours (5.624 days) Removal In Wastewater Treatment: Total removal: 30.24 percent Total biodegradation: 0.09 percent Total sludge adsorption: 3.23 percent Total to Air: 26.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.777 2.53 1000 Water 25.6 360 1000 Soil 73.4 720 1000 Sediment 0.267 3.24e+003 0 Persistence Time: 273 hr
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