Try beta.chemspider
11-Bromobicyclo[4.4.1]undeca-1,3,5,7,9-pentaene
c1ccc2ccccc(c1)C2Br
InChI=1S/C11H9Br/c12-11-9-5-1-2-6-10(11)8-4-3-7-9/h1-8,11H
IRLVZZYSZLBTCK-UHFFFAOYSA-N
CSID:2033137, http://www.chemspider.com/Chemical-Structure.2033137.html (accessed 02:00, Jun 16, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.10 (Adapted Stein & Brown method) Melting Pt (deg C): 49.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00791 (Modified Grain method) Subcooled liquid VP: 0.0131 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): 5.031 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0865 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 : 7.38E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.574E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -0.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5961 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7395 (weeks-months) Biowin4 (Primary Survey Model) : 3.5641 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2131 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6464 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): 1.75 Pa (0.0131 mm Hg) Log Koa (Koawin est ): 5.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E-006 Octanol/air (Koa) model: 2.45E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.2E-005 Mackay model : 0.000137 Octanol/air (Koa) model: 1.96E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.8422 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.383 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.705000 E-17 cm3/molecule-sec Half-Life = 0.107 Days (at 7E11 mol/cm3) Half-Life = 2.569 Hrs Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5603 Log Koc: 3.748 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 = 2.753 (BCF = 565.8) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 0.00738 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.635 hours Half-Life from Model Lake : 142.5 hours (5.938 days) Removal In Wastewater Treatment: Total removal: 83.54 percent Total biodegradation: 0.25 percent Total sludge adsorption: 40.59 percent Total to Air: 42.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0635 0.617 1000 Water 9.65 900 1000 Soil 83.4 1.8e+003 1000 Sediment 6.91 8.1e+003 0 Persistence Time: 821 hr
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