Try beta.chemspider
7-Bromobicyclo[4.2.0]octa-1,3,5-triene
c1ccc2c(c1)CC2Br
InChI=1S/C8H7Br/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2
AYNXHFRDABNHRX-UHFFFAOYSA-N
CSID:494336, http://www.chemspider.com/Chemical-Structure.494336.html (accessed 15:38, Apr 30, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 216.81 (Adapted Stein & Brown method) Melting Pt (deg C): 19.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.154 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 90.07 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.118E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -1.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6689 Biowin2 (Non-Linear Model) : 0.0306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7488 (weeks-months) Biowin4 (Primary Survey Model) : 3.5505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2317 Biowin6 (MITI Non-Linear Model): 0.0632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7247 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): 19.1 Pa (0.143 mm Hg) Log Koa (Koawin est ): 5.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E-007 Octanol/air (Koa) model: 3.21E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.68E-006 Mackay model : 1.26E-005 Octanol/air (Koa) model: 2.57E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4530 E-12 cm3/molecule-sec Half-Life = 3.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.172 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 893 Log Koc: 2.951 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 = 1.799 (BCF = 62.92) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 0.000333 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.759 hours Half-Life from Model Lake : 154.5 hours (6.436 days) Removal In Wastewater Treatment: Total removal: 20.22 percent Total biodegradation: 0.13 percent Total sludge adsorption: 7.77 percent Total to Air: 12.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.32 74.4 1000 Water 12.9 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.521 8.1e+003 0 Persistence Time: 839 hr
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