Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
Methyl (11alpha,13E,15S)-11,15-dihydroxy-15-methyl-7,9-dioxoprost-13-en-1-oate
CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C(=O)CCCCCC(=O)OC)O)O
InChI=1S/C22H36O6/c1-4-5-9-13-22(2,27)14-12-16-18(24)15-19(25)21(16)17(23)10-7-6-8-11-20(26)28-3/h12,14,16,18,21,24,27H,4-11,13,15H2,1-3H3/b14-12+/t16-,18+,21-,22-/m0/s1
LIYHLZUWUHRRRD-JONZWKOESA-N
CSID:4943546, http://www.chemspider.com/Chemical-Structure.4943546.html (accessed 07:16, Apr 25, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.54 (Adapted Stein & Brown method) Melting Pt (deg C): 213.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-013 (Modified Grain method) Subcooled liquid VP: 4.99E-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): 1.913 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 523.74 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 : 2.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.358E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -12.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8298 Biowin2 (Non-Linear Model) : 0.8569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6643 (weeks-months) Biowin4 (Primary Survey Model) : 3.7052 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8559 Biowin6 (MITI Non-Linear Model): 0.6043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4486 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): 6.65E-009 Pa (4.99E-011 mm Hg) Log Koa (Koawin est ): 16.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 451 Octanol/air (Koa) model: 1.25E+004 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 = 102.6586 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 110.2586 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.250 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (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]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.208 (BCF = 161.6) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 2.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.034E+011 hours (1.681E+010 days) Half-Life from Model Lake : 4.401E+012 hours (1.834E+011 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.000524 2.38 1000 Water 11.3 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.58 8.1e+003 0 Persistence Time: 1.86e+003 hr
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