- Double-bond stereo
- 3 of 3 defined stereocentres
(5Z,13E,15S)-15-Hydroxy-9-oxoprosta-5,13-dien-1-oic acid
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
CTHZICXYLKQMKI-FOSBLDSVSA-N
CSID:4446189, http://www.chemspider.com/Chemical-Structure.4446189.html (accessed 01:15, Mar 29, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.58 (Adapted Stein & Brown method) Melting Pt (deg C): 195.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-011 (Modified Grain method) Subcooled liquid VP: 8.37E-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): 6.427 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.579 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 : 4.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.369E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -10.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9340 Biowin2 (Non-Linear Model) : 0.7994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2560 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1242 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6053 Biowin6 (MITI Non-Linear Model): 0.3701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0467 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): 1.12E-007 Pa (8.37E-010 mm Hg) Log Koa (Koawin est ): 15.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.9 Octanol/air (Koa) model: 627 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 = 145.2167 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 160.4167 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.884 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.800 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): 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: 4.65 (estimated) Volatilization from Water: Henry LC: 4.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.509E+009 hours (1.046E+008 days) Half-Life from Model Lake : 2.737E+010 hours (1.141E+009 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.0141 0.662 1000 Water 17.9 208 1000 Soil 76.2 416 1000 Sediment 5.95 1.87e+003 0 Persistence Time: 452 hr
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