Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
Methyl (5Z,11alpha,13E,15R,16R)-11,15-dihydroxy-16-methoxy-16-methyl-9-oxoprosta-5,13-dien-1-oate
CCCC[C@](C)([C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O)O)OC
InChI=1S/C23H38O6/c1-5-6-15-23(2,29-4)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-3/h7,9,13-14,17-18,20-21,25-26H,5-6,8,10-12,15-16H2,1-4H3/b9-7-,14-13+/t17-,18-,20-,21-,23-/m1/s1
NNEVNNWWJDXCQO-XUJDJMEASA-N
CSID:4946016, http://www.chemspider.com/Chemical-Structure.4946016.html (accessed 09:05, Apr 26, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.53 (Adapted Stein & Brown method) Melting Pt (deg C): 207.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-013 (Modified Grain method) Subcooled liquid VP: 4.01E-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): 3.173 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 280.02 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 : 7.78E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.002E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -11.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6277 Biowin2 (Non-Linear Model) : 0.4334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8071 (weeks ) Biowin4 (Primary Survey Model) : 3.8269 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7223 Biowin6 (MITI Non-Linear Model): 0.3100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6256 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): 5.35E-009 Pa (4.01E-011 mm Hg) Log Koa (Koawin est ): 14.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 561 Octanol/air (Koa) model: 203 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 = 180.4409 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 195.6409 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.656 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 : 12.39 Log Koc: 1.093 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.932 (BCF = 85.49) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 7.78E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+010 hours (6.353E+008 days) Half-Life from Model Lake : 1.663E+011 hours (6.931E+009 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.0243 0.607 1000 Water 19.6 360 1000 Soil 79.7 720 1000 Sediment 0.739 3.24e+003 0 Persistence Time: 617 hr
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