- Double-bond stereo
- 3 of 4 defined stereocentres
Methyl (5Z,11alpha,13E)-11,16-dihydroxy-9-oxo-16-vinylprosta-5,13-dien-1-oate
CCCCC(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O)(C=C)O
InChI=1S/C23H36O5/c1-4-6-15-23(27,5-2)16-11-13-19-18(20(24)17-21(19)25)12-9-7-8-10-14-22(26)28-3/h5,7,9,11,13,18-19,21,25,27H,2,4,6,8,10,12,14-17H2,1,3H3/b9-7-,13-11+/t18-,19-,21-,23?/m1/s1
TWCQWABAGCMHLL-ROVQGQOSSA-N
CSID:4942852, http://www.chemspider.com/Chemical-Structure.4942852.html (accessed 09:37, Apr 19, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.18 (Adapted Stein & Brown method) Melting Pt (deg C): 200.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-012 (Modified Grain method) Subcooled liquid VP: 9.19E-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): 0.3924 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.724E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -9.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8249 Biowin2 (Non-Linear Model) : 0.9088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6956 (weeks-months) Biowin4 (Primary Survey Model) : 3.7332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7311 Biowin6 (MITI Non-Linear Model): 0.3541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3707 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): 1.23E-008 Pa (9.19E-011 mm Hg) Log Koa (Koawin est ): 14.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 245 Octanol/air (Koa) model: 37.2 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 = 185.5641 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 200.7641 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.692 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.639 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.174999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.174999 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.051 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.685 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 : 136.1 Log Koc: 2.134 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 = 2.851 (BCF = 709.7) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 6.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.763E+008 hours (7.345E+006 days) Half-Life from Model Lake : 1.923E+009 hours (8.013E+007 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.0216 0.597 1000 Water 14.3 900 1000 Soil 71.9 1.8e+003 1000 Sediment 13.8 8.1e+003 0 Persistence Time: 1.25e+003 hr
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