Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(9alpha,11alpha,13E,15S)-9,11,15-Trihydroxyprost-13-en-1-oic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O
InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1
DZUXGQBLFALXCR-CDIPTNKSSA-N
CSID:4444441, http://www.chemspider.com/Chemical-Structure.4444441.html (accessed 15:44, May 21, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.95 (Adapted Stein & Brown method) Melting Pt (deg C): 219.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-014 (Modified Grain method) Subcooled liquid VP: 6.2E-012 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): 3.339 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 246.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.277E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -10.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2351 Biowin2 (Non-Linear Model) : 0.9778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5542 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3764 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8419 Biowin6 (MITI Non-Linear Model): 0.5917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0086 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): 8.27E-010 Pa (6.2E-012 mm Hg) Log Koa (Koawin est ): 14.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63E+003 Octanol/air (Koa) model: 61.4 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 = 97.4159 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 105.0159 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.318 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.222 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.3 Log Koc: 2.188 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.503E+008 hours (2.71E+007 days) Half-Life from Model Lake : 7.094E+009 hours (2.956E+008 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.176 1.17 1000 Water 25.7 208 1000 Soil 70.6 416 1000 Sediment 3.5 1.87e+003 0 Persistence Time: 298 hr
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