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1-Bromo-2-(bromoethynyl)benzene
C1=CC=C(C(=C1)C#CBr)Br
InChI=1S/C8H4Br2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H
WIIRYTILZYSWCV-UHFFFAOYSA-N
CSID:9645775, http://www.chemspider.com/Chemical-Structure.9645775.html (accessed 13:41, Jun 17, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.89 (Adapted Stein & Brown method) Melting Pt (deg C): 77.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0023 (Modified Grain method) Subcooled liquid VP: 0.00732 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): 19.38 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.059E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -2.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4673 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5177 (weeks-months) Biowin4 (Primary Survey Model) : 3.3546 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2353 Biowin6 (MITI Non-Linear Model): 0.0279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8134 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): 0.976 Pa (0.00732 mm Hg) Log Koa (Koawin est ): 5.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E-006 Octanol/air (Koa) model: 1.42E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000111 Mackay model : 0.000246 Octanol/air (Koa) model: 1.14E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6621 E-12 cm3/molecule-sec Half-Life = 1.396 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.752 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.005040 E-17 cm3/molecule-sec Half-Life = 227.381 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1579 Log Koc: 3.198 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 = 2.033 (BCF = 107.9) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.00015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.938 hours Half-Life from Model Lake : 221.8 hours (9.241 days) Removal In Wastewater Treatment: Total removal: 19.78 percent Total biodegradation: 0.18 percent Total sludge adsorption: 13.58 percent Total to Air: 6.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.56 33.3 1000 Water 13.1 900 1000 Soil 84.3 1.8e+003 1000 Sediment 1.07 8.1e+003 0 Persistence Time: 964 hr
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