- Double-bond stereo
- 5 of 5 defined stereocentres
(5Z,9alpha,11alpha,13E,15S)-11-Acetoxy-9,15-dihydroxyprosta-5,13-dien-1-oic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)OC(=O)C)O
InChI=1S/C22H36O6/c1-3-4-7-10-17(24)13-14-19-18(11-8-5-6-9-12-22(26)27)20(25)15-21(19)28-16(2)23/h5,8,13-14,17-21,24-25H,3-4,6-7,9-12,15H2,1-2H3,(H,26,27)/b8-5-,14-13+/t17-,18+,19+,20-,21+/m0/s1
HQOFFMPYTVAOFE-RBFHUNFKSA-N
CSID:4446214, http://www.chemspider.com/Chemical-Structure.4446214.html (accessed 04:43, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.20 (Adapted Stein & Brown method) Melting Pt (deg C): 225.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-014 (Modified Grain method) Subcooled liquid VP: 7.58E-012 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): 0.4013 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.930E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -11.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2315 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4460 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4181 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8194 Biowin6 (MITI Non-Linear Model): 0.4688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7691 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): 1.01E-009 Pa (7.58E-012 mm Hg) Log Koa (Koawin est ): 16.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97E+003 Octanol/air (Koa) model: 6.59E+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 = 146.7946 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 161.9946 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.874 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.792 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 : 41.75 Log Koc: 1.621 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 9.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.196E+010 hours (4.982E+008 days) Half-Life from Model Lake : 1.304E+011 hours (5.435E+009 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.0762 0.659 1000 Water 20.6 208 1000 Soil 63.7 416 1000 Sediment 15.6 1.87e+003 0 Persistence Time: 354 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight