- Double-bond stereo
- 5 of 5 defined stereocentres
(5Z,9beta,11alpha,15S)-11,15-Dihydroxy-6,9-epoxyprost-5-en-13-yn-1-oic acid
CCCCC[C@@H](C#C[C@H]1[C@@H](C[C@@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O
InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b15-8-/t14-,16+,17+,18+,19+/m0/s1
TTXYATZQSSMBRM-OAOZXFSVSA-N
CSID:4947824, http://www.chemspider.com/Chemical-Structure.4947824.html (accessed 10:44, Apr 18, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.71 (Adapted Stein & Brown method) Melting Pt (deg C): 213.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-013 (Modified Grain method) Subcooled liquid VP: 5.3E-011 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): 21.55 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 591.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Propargyl Alc-hindered-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -11.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7319 Biowin2 (Non-Linear Model) : 0.3374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3989 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2459 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5655 Biowin6 (MITI Non-Linear Model): 0.1616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4942 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): 7.07E-009 Pa (5.3E-011 mm Hg) Log Koa (Koawin est ): 14.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 425 Octanol/air (Koa) model: 147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.0049 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.971748 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.635 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 8.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+010 hours (5.091E+008 days) Half-Life from Model Lake : 1.333E+011 hours (5.554E+009 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0352 0.492 1000 Water 22.3 208 1000 Soil 77.2 416 1000 Sediment 0.502 1.87e+003 0 Persistence Time: 363 hr
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