Try beta.chemspider
Methyl 14,16-dibromo-7,13,15-hexadecatrien-5-ynoate
COC(=O)CCCC#CC=CCCCCC=C(C=CBr)Br
InChI=1S/C17H22Br2O2/c1-21-17(20)13-11-9-7-5-3-2-4-6-8-10-12-16(19)14-15-18/h2-3,12,14-15H,4,6,8-11,13H2,1H3
UWBYQKWMZGTEIS-UHFFFAOYSA-N
CSID:289609, http://www.chemspider.com/Chemical-Structure.289609.html (accessed 05:23, 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.98 (Adapted Stein & Brown method) Melting Pt (deg C): 159.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-007 (Modified Grain method) Subcooled liquid VP: 3.2E-006 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): 0.005259 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.412E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -3.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6303 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4732 (weeks-months) Biowin4 (Primary Survey Model) : 3.5441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3826 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4608 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): 0.000427 Pa (3.2E-006 mm Hg) Log Koa (Koawin est ): 9.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00703 Octanol/air (Koa) model: 0.00191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.203 Mackay model : 0.36 Octanol/air (Koa) model: 0.133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.3733 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 127.2533 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.094 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.009 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): 0.281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.483E+004 Log Koc: 4.739 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.896 (BCF = 787.5) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 1.31E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 93.48 hours (3.895 days) Half-Life from Model Lake : 1191 hours (49.64 days) Removal In Wastewater Treatment: Total removal: 93.58 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.033 2.08 1000 Water 2.48 900 1000 Soil 30.4 1.8e+003 1000 Sediment 67 8.1e+003 0 Persistence Time: 2.9e+003 hr
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