Try beta.chemspider
1,10-Bis(bromomethyl)dibenzo[ghi,mno]fluoranthene
BrCc6c1c4c5c3c(ccc2ccc(cc1CBr)c4c23)ccc5c6
InChI=1S/C22H12Br2/c23-9-15-7-13-5-3-11-1-2-12-4-6-14-8-16(10-24)17(15)22-20(13)18(11)19(12)21(14)22/h1-8H,9-10H2
ZXVAIGVXZFUMOQ-UHFFFAOYSA-N
CSID:9147359, http://www.chemspider.com/Chemical-Structure.9147359.html (accessed 11:42, May 14, 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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.41 (Adapted Stein & Brown method) Melting Pt (deg C): 239.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-012 (Modified Grain method) Subcooled liquid VP: 9.39E-010 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): 2.582e-005 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2419e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.005E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -6.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2097 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4939 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5870 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4375 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7761 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): 1.25E-007 Pa (9.39E-010 mm Hg) Log Koa (Koawin est ): 14.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24 Octanol/air (Koa) model: 133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0019 E-12 cm3/molecule-sec Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.775 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.029E+006 Log Koc: 6.905 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 = 3.590 (BCF = 3889) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 3.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.484E+005 hours (1.451E+004 days) Half-Life from Model Lake : 3.8E+006 hours (1.584E+005 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0218 7.55 1000 Water 0.714 4.32e+003 1000 Soil 43.2 8.64e+003 1000 Sediment 56 3.89e+004 0 Persistence Time: 1.16e+004 hr
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