Try beta.chemspider
12-Bromotricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid
c1cc2c(cc1CCc3ccc(c(c3)Br)CC2)C(=O)O
InChI=1S/C17H15BrO2/c18-16-10-12-2-1-11-3-5-13(15(9-11)17(19)20)7-8-14(16)6-4-12/h3-6,9-10H,1-2,7-8H2,(H,19,20)
ABUOWVUOGSYHMG-UHFFFAOYSA-N
CSID:720217, http://www.chemspider.com/Chemical-Structure.720217.html (accessed 01:13, May 10, 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) = 5.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.09 (Adapted Stein & Brown method) Melting Pt (deg C): 184.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-008 (Modified Grain method) Subcooled liquid VP: 9.16E-007 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): 0.08124 log Kow used: 5.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.073E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.85 (KowWin est) Log Kaw used: -5.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8299 Biowin2 (Non-Linear Model) : 0.0717 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4344 (weeks-months) Biowin4 (Primary Survey Model) : 3.2759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1718 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4703 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): 0.000122 Pa (9.16E-007 mm Hg) Log Koa (Koawin est ): 11.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0246 Octanol/air (Koa) model: 0.168 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.47 Mackay model : 0.663 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.5872 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.263 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.966150 E-17 cm3/molecule-sec Half-Life = 0.231 Days (at 7E11 mol/cm3) Half-Life = 5.538 Hrs Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9845 Log Koc: 3.993 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 = 0.750 (BCF = 5.623) log Kow used: 5.85 (estimated) Volatilization from Water: Henry LC: 2.53E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.212E+004 hours (1755 days) Half-Life from Model Lake : 4.596E+005 hours (1.915E+004 days) Removal In Wastewater Treatment: Total removal: 91.39 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.63 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0295 1.74 1000 Water 4.67 900 1000 Soil 40.3 1.8e+003 1000 Sediment 55 8.1e+003 0 Persistence Time: 2.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight