Try beta.chemspider
- Double-bond stereo
(9E,13E,17E)-18-Bromo-9,13,17-octadecatriene-5,7,15-triynoic acid
C(CC#CC#C/C=C/CC/C=C/C#C/C=C/Br)CC(=O)O
InChI=1S/C18H17BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,7,9,15,17H,3,5,12,14,16H2,(H,20,21)/b2-1+,9-7+,17-15+
KQTFPHGJDWNEQY-TYHBFTGESA-N
CSID:8580707, http://www.chemspider.com/Chemical-Structure.8580707.html (accessed 00:56, Jul 6, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.60 (Adapted Stein & Brown method) Melting Pt (deg C): 191.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-009 (Modified Grain method) Subcooled liquid VP: 3.57E-007 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): 0.118 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.441E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -6.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6097 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8298 (weeks ) Biowin4 (Primary Survey Model) : 3.7706 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2472 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0707 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): 4.76E-005 Pa (3.57E-007 mm Hg) Log Koa (Koawin est ): 12.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.063 Octanol/air (Koa) model: 0.342 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.695 Mackay model : 0.834 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.3868 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 278.7156 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.501 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.631 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.158750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.308500 E-17 cm3/molecule-sec [Trans-] Half-Life = 23.736 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 11.914 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.153E+004 Log Koc: 4.333 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 = 1.750 (BCF = 56.23) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 1.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.912E+004 hours (2464 days) Half-Life from Model Lake : 6.452E+005 hours (2.688E+004 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0433 0.961 1000 Water 7.35 360 1000 Soil 37.7 720 1000 Sediment 54.9 3.24e+003 0 Persistence Time: 978 hr
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