- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z,11alpha,13E,15S)-N-Acetyl-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-amide
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)NC(=O)C)O)O
InChI=1S/C22H35NO5/c1-3-4-7-10-17(25)13-14-19-18(20(26)15-21(19)27)11-8-5-6-9-12-22(28)23-16(2)24/h5,8,13-14,17-19,21,25,27H,3-4,6-7,9-12,15H2,1-2H3,(H,23,24,28)/b8-5-,14-13+/t17-,18+,19+,21+/m0/s1
GGNHZXRCRZASKP-JTPNTKCXSA-N
CSID:4955086, http://www.chemspider.com/Chemical-Structure.4955086.html (accessed 10:59, Apr 20, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.76 (Adapted Stein & Brown method) Melting Pt (deg C): 287.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.69E-019 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 43.47 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 816.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.587E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -13.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9929 Biowin2 (Non-Linear Model) : 0.7402 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9253 (weeks ) Biowin4 (Primary Survey Model) : 3.7857 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4087 Biowin6 (MITI Non-Linear Model): 0.0656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0208 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): 5.07E-014 Pa (3.8E-016 mm Hg) Log Koa (Koawin est ): 15.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92E+007 Octanol/air (Koa) model: 594 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 = 171.4844 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.6844 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.748 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.688 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 : 64.67 Log Koc: 1.811 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.002 (BCF = 10.05) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.64E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.082E+011 hours (2.951E+010 days) Half-Life from Model Lake : 7.726E+012 hours (3.219E+011 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 0.0653 0.62 1000 Water 29.1 360 1000 Soil 70.7 720 1000 Sediment 0.132 3.24e+003 0 Persistence Time: 441 hr
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