Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
Methyl (4Z,11alpha,13E)-11,16-dihydroxy-16-methyl-9-oxoprosta-4,13-dien-1-oate
CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC/C=C\CCC(=O)OC)O)O
InChI=1S/C22H36O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h6-7,10,12,17-18,20,24,26H,4-5,8-9,11,13-16H2,1-3H3/b7-6-,12-10+/t17-,18-,20-,22?/m1/s1
CIBHDGPIOICRGX-ZQCHCGQNSA-N
CSID:4470738, http://www.chemspider.com/Chemical-Structure.4470738.html (accessed 23:22, Apr 23, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.45 (Adapted Stein & Brown method) Melting Pt (deg C): 193.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-012 (Modified Grain method) Subcooled liquid VP: 2.01E-010 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): 0.9345 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.843E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -9.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8306 Biowin2 (Non-Linear Model) : 0.9220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7222 (weeks-months) Biowin4 (Primary Survey Model) : 3.7505 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7487 Biowin6 (MITI Non-Linear Model): 0.4205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2297 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): 2.68E-008 Pa (2.01E-010 mm Hg) Log Koa (Koawin est ): 13.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 112 Octanol/air (Koa) model: 16.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.3545 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 175.5545 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.731 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 : 68.5 Log Koc: 1.836 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 = 1.578 (BCF = 37.84) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 6.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.717E+008 hours (7.156E+006 days) Half-Life from Model Lake : 1.874E+009 hours (7.807E+007 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.0235 0.637 1000 Water 15.6 900 1000 Soil 77.6 1.8e+003 1000 Sediment 6.75 8.1e+003 0 Persistence Time: 1.19e+003 hr
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