- Double-bond stereo
- 2 of 3 defined stereocentres
Methyl (13E)-16-hydroxy-16-methyl-9-oxoprosta-10,13-dien-1-oate
CCCCC(C)(C/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OC)O
InChI=1S/C22H36O4/c1-4-5-16-22(2,25)17-10-11-18-14-15-20(23)19(18)12-8-6-7-9-13-21(24)26-3/h10-11,14-15,18-19,25H,4-9,12-13,16-17H2,1-3H3/b11-10+/t18-,19+,22?/m0/s1
OCWJVIUDOHXKHI-PWNUKQCCSA-N
CSID:4947776, http://www.chemspider.com/Chemical-Structure.4947776.html (accessed 04:38, Mar 29, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.06 (Adapted Stein & Brown method) Melting Pt (deg C): 169.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-010 (Modified Grain method) Subcooled liquid VP: 8.56E-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): 0.2319 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.647E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -8.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6795 Biowin2 (Non-Linear Model) : 0.8291 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5976 (weeks-months) Biowin4 (Primary Survey Model) : 3.6442 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7018 Biowin6 (MITI Non-Linear Model): 0.4723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2299 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): 1.14E-006 Pa (8.56E-009 mm Hg) Log Koa (Koawin est ): 14.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63 Octanol/air (Koa) model: 29.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.4180 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 143.0180 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1370 Log Koc: 3.137 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.672 (BCF = 469.6) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 9.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.154E+007 hours (4.807E+005 days) Half-Life from Model Lake : 1.258E+008 hours (5.244E+006 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.015 0.96 1000 Water 5.48 900 1000 Soil 45.8 1.8e+003 1000 Sediment 48.7 8.1e+003 0 Persistence Time: 2.3e+003 hr
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