1-Bromo-2-chlorobenzene
c1ccc(c(c1)Cl)Br
InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H
QBELEDRHMPMKHP-UHFFFAOYSA-N
CSID:12230, http://www.chemspider.com/Chemical-Structure.12230.html (accessed 08:42, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 195.96 (Adapted Stein & Brown method) Melting Pt (deg C): 6.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.295 (Mean VP of Antoine & Grain methods) MP (exp database): -12.3 deg C BP (exp database): 204 deg C VP (exp database): 6.28E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 46.97 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 44.9 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.23 mg/L Wat Sol (Exper. database match) = 44.90 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-003 atm-m3/mole Group Method: 1.90E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.582E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -1.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3636 Biowin2 (Non-Linear Model) : 0.0322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4335 (weeks-months) Biowin4 (Primary Survey Model) : 3.2527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3484 Biowin6 (MITI Non-Linear Model): 0.2248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0521 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): 83.7 Pa (0.628 mm Hg) Log Koa (Koawin est ): 4.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E-008 Octanol/air (Koa) model: 1.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.29E-006 Mackay model : 2.87E-006 Octanol/air (Koa) model: 1.02E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3931 E-12 cm3/molecule-sec Half-Life = 27.207 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 443.1 Log Koc: 2.646 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 = 2.016 (BCF = 103.8) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 0.0019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.838 hours Half-Life from Model Lake : 136.1 hours (5.67 days) Removal In Wastewater Treatment: Total removal: 49.42 percent Total biodegradation: 0.13 percent Total sludge adsorption: 10.92 percent Total to Air: 38.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.46 653 1000 Water 12.5 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.969 8.1e+003 0 Persistence Time: 686 hr
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