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- Double-bond stereo
2-Bromo-5-[(E)-2-bromovinyl]furan
Br[C@H]=Cc1oc(Br)cc1
InChI=1S/C6H4Br2O/c7-4-3-5-1-2-6(8)9-5/h1-4H/b4-3+
ULHPDZIKOMBZGT-ONEGZZNKSA-N
CSID:8053895, http://www.chemspider.com/Chemical-Structure.8053895.html (accessed 19:34, Apr 29, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.01 (Adapted Stein & Brown method) Melting Pt (deg C): 39.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0365 (Modified Grain method) Subcooled liquid VP: 0.0491 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): 28.09 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.307E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -2.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4711 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.3662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2551 Biowin6 (MITI Non-Linear Model): 0.0292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8573 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): 6.55 Pa (0.0491 mm Hg) Log Koa (Koawin est ): 5.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58E-007 Octanol/air (Koa) model: 7.05E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.66E-005 Mackay model : 3.67E-005 Octanol/air (Koa) model: 5.64E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6333 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 40.6093 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.322 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.161 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.147000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.294000 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.796 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.898 Days (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 838.6 Log Koc: 2.924 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 = 1.928 (BCF = 84.75) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 0.000219 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.863 hours Half-Life from Model Lake : 197 hours (8.21 days) Removal In Wastewater Treatment: Total removal: 19.18 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.47 percent Total to Air: 8.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.469 6.42 1000 Water 12.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.754 8.1e+003 0 Persistence Time: 899 hr
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