Try beta.chemspider
- Double-bond stereo
(7E,13Z,15E)-14,16-Dibromo-7,13,15-hexadecatrien-5-ynoic acid
C(CC/C=C(/C=C/Br)\Br)C/C=C/C#CCCCC(=O)O
InChI=1S/C16H20Br2O2/c17-14-13-15(18)11-9-7-5-3-1-2-4-6-8-10-12-16(19)20/h1-2,11,13-14H,3,5,7-10,12H2,(H,19,20)/b2-1+,14-13+,15-11-
VDRFUGQYPWWVGI-WPLKUWFXSA-N
CSID:4905470, http://www.chemspider.com/Chemical-Structure.4905470.html (accessed 22:54, May 2, 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) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.03 (Adapted Stein & Brown method) Melting Pt (deg C): 189.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-009 (Modified Grain method) Subcooled liquid VP: 4.91E-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): 0.02803 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48373 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 : 4.09E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.772E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -5.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5355 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7286 (weeks-months) Biowin4 (Primary Survey Model) : 3.7210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2613 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5553 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): 6.55E-005 Pa (4.91E-007 mm Hg) Log Koa (Koawin est ): 12.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0458 Octanol/air (Koa) model: 0.314 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.623 Mackay model : 0.786 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1812 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 128.0612 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.086 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.674944 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.243694 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.698 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 22.115 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.025E+004 Log Koc: 4.011 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: 6.33 (estimated) Volatilization from Water: Henry LC: 4.09E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.878E+004 hours (1199 days) Half-Life from Model Lake : 3.141E+005 hours (1.309E+004 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.0305 2.06 1000 Water 2.94 900 1000 Soil 33.5 1.8e+003 1000 Sediment 63.6 8.1e+003 0 Persistence Time: 2.83e+003 hr
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