Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
Methyl (5E,8beta,9beta,11beta,12alpha,13E,15S)-11,15-dihydroxy-6,9-epoxyprosta-5,13-dien-1-oate
CCCCC[C@@H](/C=C/[C@@H]1[C@H](C[C@@H]2[C@H]1C/C(=C\CCCC(=O)OC)/O2)O)O
InChI=1S/C21H34O5/c1-3-4-5-8-15(22)11-12-17-18-13-16(26-20(18)14-19(17)23)9-6-7-10-21(24)25-2/h9,11-12,15,17-20,22-23H,3-8,10,13-14H2,1-2H3/b12-11+,16-9+/t15-,17-,18-,19-,20+/m0/s1
HEPKWABQTOCTFQ-GSSZECBUSA-N
CSID:4572183, http://www.chemspider.com/Chemical-Structure.4572183.html (accessed 14:24, Jun 16, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.82 (Adapted Stein & Brown method) Melting Pt (deg C): 176.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-011 (Modified Grain method) Subcooled liquid VP: 8.31E-010 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): 1.477 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.216E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -7.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8258 Biowin2 (Non-Linear Model) : 0.9265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1391 (weeks ) Biowin4 (Primary Survey Model) : 4.0662 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6931 Biowin6 (MITI Non-Linear Model): 0.3271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2526 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): 1.11E-007 Pa (8.31E-010 mm Hg) Log Koa (Koawin est ): 11.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.1 Octanol/air (Koa) model: 0.195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.94 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.5970 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 213.1971 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.624 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 49.968750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 56.968750 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] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.1 Log Koc: 1.682 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.476 (BCF = 29.93) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 4.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.768E+006 hours (1.153E+005 days) Half-Life from Model Lake : 3.019E+007 hours (1.258E+006 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.0371 0.382 1000 Water 23.4 360 1000 Soil 72.7 720 1000 Sediment 3.87 3.24e+003 0 Persistence Time: 483 hr
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