4,5-Dibromo-1-methyl-1H-1,2,3-triazole
Brc1n(nnc1Br)C CopyCopied
InChI=1S/C3H3Br2N3/c1-8-3(5)2(4)6-7-8/h1H3 CopyCopied
RQVSHMOPECIDSU-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 237.44 (Adapted Stein & Brown method) Melting Pt (deg C): 71.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0185 (Modified Grain method) Subcooled liquid VP: 0.0506 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): 865.7 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3880.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.773E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -3.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4122 Biowin2 (Non-Linear Model) : 0.0226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3948 (weeks-months) Biowin4 (Primary Survey Model) : 3.1932 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3295 Biowin6 (MITI Non-Linear Model): 0.1971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 6.75 Pa (0.0506 mm Hg) Log Koa (Koawin est ): 5.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.45E-007 Octanol/air (Koa) model: 6.49E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.61E-005 Mackay model : 3.56E-005 Octanol/air (Koa) model: 5.19E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2360 E-12 cm3/molecule-sec Half-Life = 45.322 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.58E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 397.2 Log Koc: 2.599 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 = 0.641 (BCF = 4.371) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 5.09E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 180.1 hours (7.505 days) Half-Life from Model Lake : 2095 hours (87.29 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.35 1.09e+003 1000 Water 35.3 900 1000 Soil 60.3 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 758 hr
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