- Double-bond stereo
- 5 of 6 defined stereocentres
(5Z,9beta,11alpha,13E,15S)-7-Fluoro-11,15-dihydroxy-6,9-epoxyprosta-5,13-dien-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)F)O)O
InChI=1S/C20H31FO5/c1-2-3-4-7-13(22)10-11-14-15(23)12-17-19(14)20(21)16(26-17)8-5-6-9-18(24)25/h8,10-11,13-15,17,19-20,22-23H,2-7,9,12H2,1H3,(H,24,25)/b11-10+,16-8-/t13-,14-,15+,17+,19+,20?/m0/s1
PICZVWWLSUAEJF-QCODSTRBSA-N
CSID:4943432, http://www.chemspider.com/Chemical-Structure.4943432.html (accessed 10:34, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.65 (Adapted Stein & Brown method) Melting Pt (deg C): 210.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-013 (Modified Grain method) Subcooled liquid VP: 8.88E-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): 7.907 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 189.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.931E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -9.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7224 Biowin2 (Non-Linear Model) : 0.2771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3547 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2170 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5285 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5066 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): 1.18E-008 Pa (8.88E-011 mm Hg) Log Koa (Koawin est ): 13.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 253 Octanol/air (Koa) model: 12.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.5870 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 212.1870 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.627 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 49.968746 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 56.968746 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.550 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.483 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 15.17 Log Koc: 1.181 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: 3.71 (estimated) Volatilization from Water: Henry LC: 2.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.49E+008 hours (1.871E+007 days) Half-Life from Model Lake : 4.898E+009 hours (2.041E+008 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.0598 0.383 1000 Water 26.7 208 1000 Soil 72.1 416 1000 Sediment 1.2 1.87e+003 0 Persistence Time: 290 hr
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