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- Double-bond stereo
- 5 of 5 defined stereocentres
2-(Methacryloyloxy)ethyl (5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oate
O=C(OCCOC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)\C(=C)C
InChI=1S/C26H42O7/c1-4-5-8-11-20(27)14-15-22-21(23(28)18-24(22)29)12-9-6-7-10-13-25(30)32-16-17-33-26(31)19(2)3/h6,9,14-15,20-24,27-29H,2,4-5,7-8,10-13,16-18H2,1,3H3/b9-6-,15-14+/t20-,21+,22+,23-,24+/m0/s1
XCNFPDQUVUCLOV-NSSBGAAOSA-N
CSID:8157591, http://www.chemspider.com/Chemical-Structure.8157591.html (accessed 12:27, May 4, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.86 (Adapted Stein & Brown method) Melting Pt (deg C): 205.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-015 (Modified Grain method) Subcooled liquid VP: 4.62E-013 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): 0.03851 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.056E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -10.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4584 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2267 (weeks ) Biowin4 (Primary Survey Model) : 4.2899 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0458 Biowin6 (MITI Non-Linear Model): 0.7472 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7919 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): 6.16E-011 Pa (4.62E-013 mm Hg) Log Koa (Koawin est ): 15.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E+004 Octanol/air (Koa) model: 855 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 = 171.2381 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.4381 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 27.137501 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 41.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.014 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.669 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 : 2212 Log Koc: 3.345 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.904E-002 L/mol-sec Kb Half-Life at pH 8: 116.187 days Kb Half-Life at pH 7: 3.181 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.341 (BCF = 219.5) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.012E+009 hours (4.216E+007 days) Half-Life from Model Lake : 1.104E+010 hours (4.599E+008 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.0436 0.605 1000 Water 15.3 360 1000 Soil 54.9 720 1000 Sediment 29.7 3.24e+003 0 Persistence Time: 645 hr
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