- Double-bond stereo
- 3 of 3 defined stereocentres
Isopropyl (5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oate
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)O
InChI=1S/C23H36O4/c1-4-5-8-11-20(24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-18(2)3/h6,9,14-21,24H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20-,21+/m0/s1
MYNMJEGQTXQGKQ-RXMNKVFOSA-N
CSID:4942351, http://www.chemspider.com/Chemical-Structure.4942351.html (accessed 15:48, Nov 28, 2023)
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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.26 (Adapted Stein & Brown method) Melting Pt (deg C): 176.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-011 (Modified Grain method) Subcooled liquid VP: 2.43E-009 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): 0.1221 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.674E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -8.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0165 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9431 (weeks ) Biowin4 (Primary Survey Model) : 3.9097 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5718 Biowin6 (MITI Non-Linear Model): 0.2986 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2937 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): 3.24E-007 Pa (2.43E-009 mm Hg) Log Koa (Koawin est ): 14.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26 Octanol/air (Koa) model: 44.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.8572 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 209.0572 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.662 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.614 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 27.137501 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 41.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.014 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.669 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2661 Log Koc: 3.425 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec Kb Half-Life at pH 8: 1.026 years Kb Half-Life at pH 7: 10.259 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.857 (BCF = 719) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 1.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.005E+007 hours (4.189E+005 days) Half-Life from Model Lake : 1.097E+008 hours (4.57E+006 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.0276 0.574 1000 Water 8.11 360 1000 Soil 39.2 720 1000 Sediment 52.6 3.24e+003 0 Persistence Time: 931 hr
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