Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
Methyl (4E,11alpha,13E,16S)-4-fluoro-11,16-dihydroxy-16-methyl-9-oxoprosta-4,13-dien-1-oate
CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC/C=C(\CCC(=O)OC)/F)O)O
InChI=1S/C22H35FO5/c1-4-5-13-22(2,27)14-7-10-18-17(19(24)15-20(18)25)9-6-8-16(23)11-12-21(26)28-3/h7-8,10,17-18,20,25,27H,4-6,9,11-15H2,1-3H3/b10-7+,16-8+/t17-,18-,20-,22+/m1/s1
JSPJXWJMYDOTQN-QUZLMLTJSA-N
CSID:4952500, http://www.chemspider.com/Chemical-Structure.4952500.html (accessed 21:54, May 8, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.42 (Adapted Stein & Brown method) Melting Pt (deg C): 189.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-012 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 0.6503 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.540E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -9.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8221 Biowin2 (Non-Linear Model) : 0.9015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6824 (weeks-months) Biowin4 (Primary Survey Model) : 3.7246 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7063 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1562 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): 3.11E-008 Pa (2.33E-010 mm Hg) Log Koa (Koawin est ): 13.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.6 Octanol/air (Koa) model: 9.66 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 = 122.2035 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 129.8035 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.050 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 15.957500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 22.957500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.724 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.198 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 : 110.9 Log Koc: 2.045 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.620 (BCF = 41.68) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.203E+007 hours (3.835E+006 days) Half-Life from Model Lake : 1.004E+009 hours (4.183E+007 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.0341 0.947 1000 Water 15.4 900 1000 Soil 77.1 1.8e+003 1000 Sediment 7.46 8.1e+003 0 Persistence Time: 1.21e+003 hr
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