Try beta.chemspider
- Double-bond stereo
(5E,8E,11E,14E)-7,7-Difluoro-5,8,11,14-icosatetraenoic acid
CCCCC/C=C/C/C=C/C/C=C/C(/C=C/CCCC(=O)O)(F)F
InChI=1S/C20H30F2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20(21,22)18-15-12-13-16-19(23)24/h6-7,9-10,14-15,17-18H,2-5,8,11-13,16H2,1H3,(H,23,24)/b7-6+,10-9+,17-14+,18-15+
SVOXCZQGAVAPHD-PBGQJRKZSA-N
CSID:4948068, http://www.chemspider.com/Chemical-Structure.4948068.html (accessed 03:15, Apr 27, 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) = 8.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.23 (Adapted Stein & Brown method) Melting Pt (deg C): 145.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-007 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 0.0008913 log Kow used: 8.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033355 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.402E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.54 (KowWin est) Log Kaw used: -2.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5827 Biowin2 (Non-Linear Model) : 0.2569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8976 (weeks ) Biowin4 (Primary Survey Model) : 3.8577 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4775 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0630 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): 0.000625 Pa (4.69E-006 mm Hg) Log Koa (Koawin est ): 10.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0048 Octanol/air (Koa) model: 0.00977 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.148 Mackay model : 0.277 Octanol/air (Koa) model: 0.439 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.6305 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 236.3825 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 27.137501 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 42.275002 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.014 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.651 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.436E+004 Log Koc: 4.975 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 = 1.000 (BCF = 10) log Kow used: 8.54 (estimated) Volatilization from Water: Henry LC: 0.000213 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.955 hours Half-Life from Model Lake : 230.6 hours (9.608 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0213 0.555 1000 Water 3.76 360 1000 Soil 28.1 720 1000 Sediment 68.1 3.24e+003 0 Persistence Time: 1.24e+003 hr
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