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2-Bromo-1-(2-furyl)ethanone
c1cc(oc1)C(=O)CBr
InChI=1S/C6H5BrO2/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
UIALGUXSAGHRLD-UHFFFAOYSA-N
CSID:2073959, http://www.chemspider.com/Chemical-Structure.2073959.html (accessed 07:00, Jun 13, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.45 (Adapted Stein & Brown method) Melting Pt (deg C): 32.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.108 (Modified Grain method) Subcooled liquid VP: 0.125 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): 5293 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.074E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -4.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6182 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7880 (weeks ) Biowin4 (Primary Survey Model) : 3.5882 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4384 Biowin6 (MITI Non-Linear Model): 0.1343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5430 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): 16.7 Pa (0.125 mm Hg) Log Koa (Koawin est ): 5.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-007 Octanol/air (Koa) model: 7.33E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.5E-006 Mackay model : 1.44E-005 Octanol/air (Koa) model: 5.86E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.1156 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.458 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.4 Log Koc: 1.685 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 = -0.663 (BCF = 0.2173) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 713.7 hours (29.74 days) Half-Life from Model Lake : 7901 hours (329.2 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.876 6.92 1000 Water 42.5 360 1000 Soil 56.5 720 1000 Sediment 0.0879 3.24e+003 0 Persistence Time: 363 hr
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