Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(11alpha,13E,15R)-11,15-Dihydroxy-16,16-dimethyl-6,9-dioxoprost-13-en-1-oic acid
O=C(O)CCCCC(=O)C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C(C)(C)CCCC
InChI=1S/C22H36O6/c1-4-5-12-22(2,3)20(26)11-10-16-17(19(25)14-18(16)24)13-15(23)8-6-7-9-21(27)28/h10-11,16-18,20,24,26H,4-9,12-14H2,1-3H3,(H,27,28)/b11-10+/t16-,17-,18-,20-/m1/s1
BWEWJWWBXZXMHO-XDCFTEKWSA-N
CSID:9080608, http://www.chemspider.com/Chemical-Structure.9080608.html (accessed 05:34, Aug 3, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.62 (Adapted Stein & Brown method) Melting Pt (deg C): 233.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-014 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 52.68 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2151 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 : 1.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.159E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -15.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8871 Biowin2 (Non-Linear Model) : 0.3708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0487 (weeks ) Biowin4 (Primary Survey Model) : 3.9913 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7543 Biowin6 (MITI Non-Linear Model): 0.3981 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4927 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): 2.79E-010 Pa (2.09E-012 mm Hg) Log Koa (Koawin est ): 17.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+004 Octanol/air (Koa) model: 1.77E+005 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 = 112.1973 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 119.7973 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.144 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 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 : 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: 2.55 (estimated) Volatilization from Water: Henry LC: 1.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.716E+013 hours (4.048E+012 days) Half-Life from Model Lake : 1.06E+015 hours (4.416E+013 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.000143 1.1 1000 Water 18.4 360 1000 Soil 81.4 720 1000 Sediment 0.139 3.24e+003 0 Persistence Time: 755 hr
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