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- Double-bond stereo
Methyl (13E)-9,11,15-triacetoxyprost-13-en-1-oate
CCCCCC(/C=C/C1C(CC(C1CCCCCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C27H44O8/c1-6-7-10-13-22(33-19(2)28)16-17-24-23(14-11-8-9-12-15-27(31)32-5)25(34-20(3)29)18-26(24)35-21(4)30/h16-17,22-26H,6-15,18H2,1-5H3/b17-16+
YDEIHXVKFDXYMQ-WUKNDPDISA-N
CSID:4527593, http://www.chemspider.com/Chemical-Structure.4527593.html (accessed 22:50, Apr 29, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.16 (Adapted Stein & Brown method) Melting Pt (deg C): 147.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-009 (Modified Grain method) Subcooled liquid VP: 3.86E-008 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): 0.0006013 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.391E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -8.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3163 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9608 (weeks ) Biowin4 (Primary Survey Model) : 4.3161 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1370 Biowin6 (MITI Non-Linear Model): 0.8850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7927 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): 5.15E-006 Pa (3.86E-008 mm Hg) Log Koa (Koawin est ): 15.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.583 Octanol/air (Koa) model: 552 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.6428 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.2428 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.516 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.391 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): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.41E+006 Log Koc: 6.870 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.863E-001 L/mol-sec Kb Half-Life at pH 8: 28.021 days Kb Half-Life at pH 7: 280.210 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.118 (BCF = 1314) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 1.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.699E+006 hours (3.624E+005 days) Half-Life from Model Lake : 9.489E+007 hours (3.954E+006 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.0193 1.25 1000 Water 3.66 360 1000 Soil 36.2 720 1000 Sediment 60.1 3.24e+003 0 Persistence Time: 1.42e+003 hr
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