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2-Bromo-5-methoxybenzonitrile
COC1=CC(=C(C=C1)Br)C#N
InChI=1S/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
ZQONVYONOASKIY-UHFFFAOYSA-N
CSID:10504655, http://www.chemspider.com/Chemical-Structure.10504655.html (accessed 12:20, Jun 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.58 (Adapted Stein & Brown method) Melting Pt (deg C): 66.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00271 (Modified Grain method) Subcooled liquid VP: 0.00671 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): 147.7 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-006 atm-m3/mole Group Method: 1.51E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.119E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -4.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9752 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4541 (weeks-months) Biowin4 (Primary Survey Model) : 3.4002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5400 Biowin6 (MITI Non-Linear Model): 0.4608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6482 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): 0.895 Pa (0.00671 mm Hg) Log Koa (Koawin est ): 6.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.35E-006 Octanol/air (Koa) model: 1.58E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000121 Mackay model : 0.000268 Octanol/air (Koa) model: 0.000126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6364 E-12 cm3/molecule-sec Half-Life = 6.536 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 78.436 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.5 Log Koc: 2.063 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 = 1.233 (BCF = 17.12) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 1.51E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 57.95 hours (2.414 days) Half-Life from Model Lake : 754.3 hours (31.43 days) Removal In Wastewater Treatment: Total removal: 3.93 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.00 percent Total to Air: 0.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.76 157 1000 Water 22.3 900 1000 Soil 74.7 1.8e+003 1000 Sediment 0.186 8.1e+003 0 Persistence Time: 925 hr
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