Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(5Z,9alpha,11alpha,13E,15S)-9,11,15,20-Tetrahydroxyprosta-5,13-dien-1-oic acid
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCCO)O)C/C=C\CCCC(=O)O)O
InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1
XQXUYZDBZCLAQO-UNKHNRNISA-N
CSID:4446167, http://www.chemspider.com/Chemical-Structure.4446167.html (accessed 04:45, May 8, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.98 (Adapted Stein & Brown method) Melting Pt (deg C): 241.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-016 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 74.65 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.963E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -11.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2788 Biowin2 (Non-Linear Model) : 0.9459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3849 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2166 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9240 Biowin6 (MITI Non-Linear Model): 0.6410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3657 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): 2.24E-011 Pa (1.68E-013 mm Hg) Log Koa (Koawin est ): 14.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+005 Octanol/air (Koa) model: 39.8 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 = 154.7192 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 169.9192 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.830 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.755 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 : 284.7 Log Koc: 2.454 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: 2.56 (estimated) Volatilization from Water: Henry LC: 5.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.056E+010 hours (8.569E+008 days) Half-Life from Model Lake : 2.243E+011 hours (9.348E+009 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.107 0.646 1000 Water 28.7 208 1000 Soil 71 416 1000 Sediment 0.184 1.87e+003 0 Persistence Time: 279 hr
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