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- Double-bond stereo
[(3Z)-4-Bromo-3-buten-1-yn-1-yl]benzene
Br[C@H]=CC#Cc1ccccc1
InChI=1S/C10H7Br/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,5-7,9H/b9-5-
OWHMDCCRKIHXAT-UITAMQMPSA-N
CSID:8759811, http://www.chemspider.com/Chemical-Structure.8759811.html (accessed 11:30, Apr 25, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.38 (Adapted Stein & Brown method) Melting Pt (deg C): 67.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00386 (Modified Grain method) Subcooled liquid VP: 0.00976 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): 48.27 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.79 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 : 1.90E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.179E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -2.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7309 Biowin2 (Non-Linear Model) : 0.0707 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7925 (weeks ) Biowin4 (Primary Survey Model) : 3.5893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2463 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7892 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): 1.3 Pa (0.00976 mm Hg) Log Koa (Koawin est ): 5.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E-006 Octanol/air (Koa) model: 8.32E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.33E-005 Mackay model : 0.000184 Octanol/air (Koa) model: 6.65E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.0332 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 45.6020 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.815 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.048250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.060500 E-17 cm3/molecule-sec [Trans-] Half-Life = 23.751 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 18.942 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3249 Log Koc: 3.512 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 = 1.934 (BCF = 85.83) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 0.00019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.903 hours Half-Life from Model Lake : 185.1 hours (7.711 days) Removal In Wastewater Treatment: Total removal: 18.46 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.71 percent Total to Air: 7.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.807 5.9 1000 Water 19.8 360 1000 Soil 78.6 720 1000 Sediment 0.749 3.24e+003 0 Persistence Time: 423 hr
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