5-Bromo-2-(4-bromophenyl)pyridine
Brc1ccc(cc1)c2ccc(Br)cn2
InChI=1S/C11H7Br2N/c12-9-3-1-8(2-4-9)11-6-5-10(13)7-14-11/h1-7H
YDCKPVSNPLMYRB-UHFFFAOYSA-N
CSID:10652496, http://www.chemspider.com/Chemical-Structure.10652496.html (accessed 15:37, Apr 20, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.57 (Adapted Stein & Brown method) Melting Pt (deg C): 121.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-005 (Modified Grain method) Subcooled liquid VP: 0.000121 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): 1.992 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.59E-008 atm-m3/mole Group Method: 8.29E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.791E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -5.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2233 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0213 (months ) Biowin4 (Primary Survey Model) : 3.0704 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1386 Biowin6 (MITI Non-Linear Model): 0.0421 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8091 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): 0.0161 Pa (0.000121 mm Hg) Log Koa (Koawin est ): 9.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000186 Octanol/air (Koa) model: 0.00156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00667 Mackay model : 0.0147 Octanol/air (Koa) model: 0.111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9193 E-12 cm3/molecule-sec Half-Life = 11.635 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3270 Log Koc: 3.515 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 = 2.648 (BCF = 445) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 8.29E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.25E+004 hours (520.7 days) Half-Life from Model Lake : 1.365E+005 hours (5686 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.284 279 1000 Water 8.86 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 6.16 1.3e+004 0 Persistence Time: 2.67e+003 hr
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