- Double-bond stereo
- 5 of 6 defined stereocentres
(5E,9alpha,11alpha,13E,15S)-5-Cyano-11,15-dihydroxy-16-methyl-6,9-epoxyprosta-5,13-dien-1-oic acid
CCCCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C(/CCCC(=O)O)\C#N)/O2)O)O
InChI=1S/C22H33NO5/c1-3-4-6-14(2)18(24)10-9-16-17-11-20(28-21(17)12-19(16)25)15(13-23)7-5-8-22(26)27/h9-10,14,16-19,21,24-25H,3-8,11-12H2,1-2H3,(H,26,27)/b10-9+,20-15+/t14?,16-,17-,18-,19-,21+/m1/s1
OJIGXQJDLFUVFM-MBLRWRSDSA-N
CSID:4940774, http://www.chemspider.com/Chemical-Structure.4940774.html (accessed 11:04, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.48 (Adapted Stein & Brown method) Melting Pt (deg C): 238.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-015 (Modified Grain method) Subcooled liquid VP: 9.32E-013 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): 6.622 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1413.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Surfactants-anionic-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.532E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -12.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0194 Biowin2 (Non-Linear Model) : 0.9673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2258 (weeks ) Biowin4 (Primary Survey Model) : 4.1215 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4215 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1492 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): 1.24E-010 Pa (9.32E-013 mm Hg) Log Koa (Koawin est ): 16.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+004 Octanol/air (Koa) model: 3.44E+003 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 = 118.0042 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 125.6042 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.088 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.022 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.848437 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.848438 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.852 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.259 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 3.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.098E+011 hours (1.291E+010 days) Half-Life from Model Lake : 3.379E+012 hours (1.408E+011 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.0487 1 1000 Water 20.4 360 1000 Soil 78.9 720 1000 Sediment 0.644 3.24e+003 0 Persistence Time: 588 hr
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