Try beta.chemspider
- Double-bond stereo
(5E,9Z,11E)-9-Acetyl-8-formyl-5,9,11-heptadecatrienoic acid
CCCCC/C=C/C=C(/C(C/C=C/CCCC(=O)O)C=O)\C(=O)C
InChI=1S/C20H30O4/c1-3-4-5-6-7-11-14-19(17(2)22)18(16-21)13-10-8-9-12-15-20(23)24/h7-8,10-11,14,16,18H,3-6,9,12-13,15H2,1-2H3,(H,23,24)/b10-8+,11-7+,19-14+
QYSPNDLSROHLFH-SEUWECPHSA-N
CSID:4947885, http://www.chemspider.com/Chemical-Structure.4947885.html (accessed 02:34, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.90 (Adapted Stein & Brown method) Melting Pt (deg C): 173.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.17E-009 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 0.9972 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.047E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -9.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0609 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1228 (weeks ) Biowin4 (Primary Survey Model) : 4.1943 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8038 Biowin6 (MITI Non-Linear Model): 0.7502 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0489 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.17E-005 Pa (3.13E-007 mm Hg) Log Koa (Koawin est ): 14.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0719 Octanol/air (Koa) model: 74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.722 Mackay model : 0.852 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 262.9287 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 270.5287 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.290 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.467 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 105.400749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 112.400749 E-17 cm3/molecule-sec [Trans-] Half-Life = 15.657 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 14.682 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 356.1 Log Koc: 2.552 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 = 0.750 (BCF = 5.623) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 8.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.29E+008 hours (5.375E+006 days) Half-Life from Model Lake : 1.407E+009 hours (5.864E+007 days) Removal In Wastewater Treatment: Total removal: 78.02 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.34 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 0.000529 0.206 1000 Water 12.8 360 1000 Soil 72.2 720 1000 Sediment 15 3.24e+003 0 Persistence Time: 890 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight