- Double-bond stereo
- 3 of 6 defined stereocentres
Methyl (9alpha,11alpha,12xi,13E)-9,11,15-trihydroxy-15-methylprosta-4,5,13-trien-1-oate
CCCCCC(C)(/C=C/C1[C@@H](C[C@@H]([C@@H]1CC=C=CCCC(=O)OC)O)O)O
InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18?,19+,20-,22?/m1/s1
GNIYHUSSKSFYBD-LNZCYLRASA-N
CSID:8061863, http://www.chemspider.com/Chemical-Structure.8061863.html (accessed 02:48, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.98 (Adapted Stein & Brown method) Melting Pt (deg C): 194.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-013 (Modified Grain method) Subcooled liquid VP: 4.8E-011 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): 0.4223 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.473E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -7.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9825 Biowin2 (Non-Linear Model) : 0.9827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9046 (weeks ) Biowin4 (Primary Survey Model) : 3.9022 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7551 Biowin6 (MITI Non-Linear Model): 0.3299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3084 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): 6.4E-009 Pa (4.8E-011 mm Hg) Log Koa (Koawin est ): 12.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 469 Octanol/air (Koa) model: 0.571 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.9580 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 151.5580 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.202500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.771250 E-17 cm3/molecule-sec [Trans-] Half-Life = 22.872 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 15.528 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 : 656.9 Log Koc: 2.818 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.145E-002 L/mol-sec Kb Half-Life at pH 8: 155.913 days Kb Half-Life at pH 7: 4.269 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.889 (BCF = 774.4) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 4.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.379E+006 hours (9.914E+004 days) Half-Life from Model Lake : 2.596E+007 hours (1.082E+006 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.135 1.65 1000 Water 20.5 360 1000 Soil 68.2 720 1000 Sediment 11.2 3.24e+003 0 Persistence Time: 537 hr
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