- Double-bond stereo
(5Z)-5-[(2E,4E,6E,12E)-2,4,6,12-Tetradecatetraene-8,10-diyn-1-ylidene]-2(5H)-furanone
C/C=C/C#CC#C/C=C/C=C/C=C/C=C\1/C=CC(=O)O1
InChI=1S/C18H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h2-3,8-16H,1H3/b3-2+,9-8+,11-10+,13-12+,17-14-
NVTZKVXKAGVWNW-KKNDAJMBSA-N
CSID:4943760, http://www.chemspider.com/Chemical-Structure.4943760.html (accessed 10:26, Apr 20, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.76 (Adapted Stein & Brown method) Melting Pt (deg C): 163.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.22E-008 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 3.274 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.720E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -2.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7968 Biowin2 (Non-Linear Model) : 0.9665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7597 (weeks ) Biowin4 (Primary Survey Model) : 3.6982 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3440 Biowin6 (MITI Non-Linear Model): 0.0938 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1196 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): 0.000327 Pa (2.45E-006 mm Hg) Log Koa (Koawin est ): 6.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00918 Octanol/air (Koa) model: 8.53E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.249 Mackay model : 0.424 Octanol/air (Koa) model: 6.82E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 354.5680 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 372.8460 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.720 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.655 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.282250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.938500 E-17 cm3/molecule-sec [Trans-] Half-Life = 723.075 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 561.592 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.46E+004 Log Koc: 4.539 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 = 2.717 (BCF = 521.6) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.541 hours Half-Life from Model Lake : 207.2 hours (8.631 days) Removal In Wastewater Treatment: Total removal: 55.49 percent Total biodegradation: 0.48 percent Total sludge adsorption: 51.08 percent Total to Air: 3.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0895 0.683 1000 Water 17.8 360 1000 Soil 76.1 720 1000 Sediment 5.98 3.24e+003 0 Persistence Time: 458 hr
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