Try beta.chemspider
6-Bromoisoquinoline
c1cc2cnccc2cc1Br
InChI=1S/C9H6BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
ZTEATMVVGQUULZ-UHFFFAOYSA-N
CSID:277463, http://www.chemspider.com/Chemical-Structure.277463.html (accessed 12:51, Aug 4, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.62 (Adapted Stein & Brown method) Melting Pt (deg C): 75.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00147 (Modified Grain method) Subcooled liquid VP: 0.0044 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): 102.3 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1957.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-007 atm-m3/mole Group Method: 1.73E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.934E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -4.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5382 Biowin2 (Non-Linear Model) : 0.1647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6034 (weeks-months) Biowin4 (Primary Survey Model) : 3.3940 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3093 Biowin6 (MITI Non-Linear Model): 0.2214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 0.587 Pa (0.0044 mm Hg) Log Koa (Koawin est ): 7.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E-006 Octanol/air (Koa) model: 2.35E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000185 Mackay model : 0.000409 Octanol/air (Koa) model: 0.00188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3508 E-12 cm3/molecule-sec Half-Life = 1.999 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2976 Log Koc: 3.474 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 = 1.635 (BCF = 43.16) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 1.73E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4883 hours (203.5 days) Half-Life from Model Lake : 5.339E+004 hours (2225 days) Removal In Wastewater Treatment: Total removal: 5.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.641 48 1000 Water 16.1 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.391 8.1e+003 0 Persistence Time: 1.31e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight