Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(5Z,12E,15S)-15-Hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid
CCCCC[C@@H](C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
TUXFWOHFPFBNEJ-GJGHEGAFSA-N
CSID:4444408, http://www.chemspider.com/Chemical-Structure.4444408.html (accessed 09:43, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.44 (Adapted Stein & Brown method) Melting Pt (deg C): 200.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.6E-012 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 4.43 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.537E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9350 Biowin2 (Non-Linear Model) : 0.8039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2605 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1271 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6150 Biowin6 (MITI Non-Linear Model): 0.4111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1063 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): 9.15E-008 Pa (6.86E-010 mm Hg) Log Koa (Koawin est ): 16.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.8 Octanol/air (Koa) model: 3.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.8311 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 129.4311 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.054 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 21.531250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 28.531250 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 174.5 Log Koc: 2.242 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: 4.85 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.498E+009 hours (3.541E+008 days) Half-Life from Model Lake : 9.271E+010 hours (3.863E+009 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.00558 0.795 1000 Water 16.4 208 1000 Soil 75.1 416 1000 Sediment 8.46 1.87e+003 0 Persistence Time: 489 hr
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