- Double-bond stereo
- 4 of 4 defined stereocentres
4-Acetamidophenyl (5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate
O[C@@H]2CC(=O)[C@H](C/C=C\CCCC(=O)Oc1ccc(NC(C)=O)cc1)[C@H]2/C=C/[C@@H](O)CCCCC
InChI=1S/C28H39NO6/c1-3-4-7-10-22(31)15-18-25-24(26(32)19-27(25)33)11-8-5-6-9-12-28(34)35-23-16-13-21(14-17-23)29-20(2)30/h5,8,13-18,22,24-25,27,31,33H,3-4,6-7,9-12,19H2,1-2H3,(H,29,30)/b8-5-,18-15+/t22-,24+,25+,27+/m0/s1
CNFZDRIMILJQQC-WLGUUIINSA-N
CSID:10469479, http://www.chemspider.com/Chemical-Structure.10469479.html (accessed 10:00, Mar 28, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.85 (Adapted Stein & Brown method) Melting Pt (deg C): 293.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-019 (Modified Grain method) Subcooled liquid VP: 1.29E-016 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): 0.2645 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4459 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 : 2.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.189E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -16.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3334 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8078 (weeks ) Biowin4 (Primary Survey Model) : 4.0872 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6379 Biowin6 (MITI Non-Linear Model): 0.1821 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7986 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): 1.72E-014 Pa (1.29E-016 mm Hg) Log Koa (Koawin est ): 20.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+008 Octanol/air (Koa) model: 3.82E+007 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 = 171.5317 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.7317 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.687 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 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 : 234.5 Log Koc: 2.370 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.078E-001 L/mol-sec Kb Half-Life at pH 8: 26.060 days Kb Half-Life at pH 7: 260.605 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.828 (BCF = 6.727) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 2.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.086E+014 hours (2.536E+013 days) Half-Life from Model Lake : 6.639E+015 hours (2.766E+014 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.0534 0.62 1000 Water 22.5 360 1000 Soil 73.7 720 1000 Sediment 3.8 3.24e+003 0 Persistence Time: 506 hr
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