- Double-bond stereo
(5E,13E)-15,19-Dihydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid
O=C1/C(=C(/C=C/C(O)CCCC(O)C)CC1)C/C=C/CCCC(=O)O
InChI=1S/C20H30O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h2,4,11,13,15,17,21-22H,3,5-10,12,14H2,1H3,(H,24,25)/b4-2+,13-11+
PPYRMVKHPFIXEU-ZNBXQUFVSA-N
CSID:8125904, http://www.chemspider.com/Chemical-Structure.8125904.html (accessed 14:54, Mar 28, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.54 (Adapted Stein & Brown method) Melting Pt (deg C): 220.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-013 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 7.873 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 199.86 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 : 8.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.849E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -12.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9777 Biowin2 (Non-Linear Model) : 0.6125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0868 (weeks ) Biowin4 (Primary Survey Model) : 3.9644 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5999 Biowin6 (MITI Non-Linear Model): 0.4497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1330 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): 2.21E-009 Pa (1.66E-011 mm Hg) Log Koa (Koawin est ): 16.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 5.11E+003 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 = 319.5500 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 327.1500 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.100 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.540 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 423.669983 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 430.669983 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.895 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.832 Min (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 : 10 Log Koc: 1.000 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: 3.85 (estimated) Volatilization from Water: Henry LC: 8.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.316E+011 hours (5.482E+009 days) Half-Life from Model Lake : 1.435E+012 hours (5.981E+010 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.00395 0.0601 1000 Water 21.2 360 1000 Soil 76.8 720 1000 Sediment 1.96 3.24e+003 0 Persistence Time: 549 hr
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