Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(13E,15R)-15-Hydroxy-16,16-dimethyl-9-oxoprosta-10,13-dien-1-oic acid
CCCCC(C)(C)[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI=1S/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h12-15,17-18,20,24H,4-11,16H2,1-3H3,(H,25,26)/b15-13+/t17-,18-,20-/m1/s1
CTQQHQGBBMYJPT-DZFVFWAGSA-N
CSID:4436580, http://www.chemspider.com/Chemical-Structure.4436580.html (accessed 04:17, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.14 (Adapted Stein & Brown method) Melting Pt (deg C): 205.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-012 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 0.4448 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19275 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.629E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -10.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7368 Biowin2 (Non-Linear Model) : 0.3232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9819 (weeks ) Biowin4 (Primary Survey Model) : 3.9302 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6003 Biowin6 (MITI Non-Linear Model): 0.2794 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2741 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): 5.72E-008 Pa (4.29E-010 mm Hg) Log Koa (Koawin est ): 16.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.4 Octanol/air (Koa) model: 9.64E+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 = 137.8937 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 145.4937 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.931 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 428.5 Log Koc: 2.632 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 = 0.750 (BCF = 5.623) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 4.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.781E+009 hours (1.159E+008 days) Half-Life from Model Lake : 3.033E+010 hours (1.264E+009 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.01 0.951 1000 Water 7.53 360 1000 Soil 51.2 720 1000 Sediment 41.2 3.24e+003 0 Persistence Time: 1.13e+003 hr
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