Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5E,8Z,10Z,12S)-12-Hydroperoxy-5,8,10-heptadecatrienoic acid
CCCCC[C@@H](/C=C\C=C/C/C=C/CCCC(=O)O)OO
InChI=1S/C17H28O4/c1-2-3-10-13-16(21-20)14-11-8-6-4-5-7-9-12-15-17(18)19/h5-8,11,14,16,20H,2-4,9-10,12-13,15H2,1H3,(H,18,19)/b7-5+,8-6-,14-11-/t16-/m0/s1
HDXAVWKLEJQDAL-NDPVGCPXSA-N
CSID:4947599, http://www.chemspider.com/Chemical-Structure.4947599.html (accessed 22:37, Apr 24, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.23 (Adapted Stein & Brown method) Melting Pt (deg C): 161.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 0.6704 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.503E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -7.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7876 Biowin2 (Non-Linear Model) : 0.7835 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2071 (weeks ) Biowin4 (Primary Survey Model) : 4.0747 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3937 Biowin6 (MITI Non-Linear Model): 0.2026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2265 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 12.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 0.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.2189 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 222.8189 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.576 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.611 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.98E+004 Log Koc: 4.297 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: 5.48 (estimated) Volatilization from Water: Henry LC: 1.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.117E+005 hours (2.132E+004 days) Half-Life from Model Lake : 5.582E+006 hours (2.326E+005 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0153 0.404 1000 Water 11.3 360 1000 Soil 54.1 720 1000 Sediment 34.6 3.24e+003 0 Persistence Time: 836 hr
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