Try beta.chemspider
1,2,8,9-Tetrabromooxanthrene
c1cc(c(c2c1Oc3ccc(c(c3O2)Br)Br)Br)Br
InChI=1S/C12H4Br4O2/c13-5-1-3-7-11(9(5)15)18-12-8(17-7)4-2-6(14)10(12)16/h1-4H
FJYATKRZOCTZBO-UHFFFAOYSA-N
CSID:458896, http://www.chemspider.com/Chemical-Structure.458896.html (accessed 22:48, Jun 3, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.61 (Adapted Stein & Brown method) Melting Pt (deg C): 182.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-008 (Modified Grain method) Subcooled liquid VP: 1.12E-006 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): 0.01218 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.371E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -4.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4604 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7644 (months ) Biowin4 (Primary Survey Model) : 3.0447 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1716 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5724 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): 0.000149 Pa (1.12E-006 mm Hg) Log Koa (Koawin est ): 9.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0201 Octanol/air (Koa) model: 0.00141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.42 Mackay model : 0.616 Octanol/air (Koa) model: 0.101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.1995 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.097 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.571900 E-17 cm3/molecule-sec Half-Life = 2.004 Days (at 7E11 mol/cm3) Half-Life = 48.092 Hrs Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2360 Log Koc: 3.373 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 = 3.601 (BCF = 3994) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 1.66E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 790.8 hours (32.95 days) Half-Life from Model Lake : 8814 hours (367.3 days) Removal In Wastewater Treatment: Total removal: 89.32 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.0517 3.86 1000 Water 4.76 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 48.3 1.3e+004 0 Persistence Time: 3.16e+003 hr
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