Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(5Z,9alpha,11alpha,13E,15S)-11-[(2,2-Dimethylpropanoyl)oxy]-9,15-dihydroxyprosta-5,13-dien-1-oic acid
O=C(O[C@@H]1C[C@H](O)[C@@H]([C@H]1/C=C/[C@@H](O)CCCCC)C\C=C/CCCC(=O)O)C(C)(C)C
InChI=1S/C25H42O6/c1-5-6-9-12-18(26)15-16-20-19(13-10-7-8-11-14-23(28)29)21(27)17-22(20)31-24(30)25(2,3)4/h7,10,15-16,18-22,26-27H,5-6,8-9,11-14,17H2,1-4H3,(H,28,29)/b10-7-,16-15+/t18-,19+,20+,21-,22+/m0/s1
JSAMXGHWFUHFCK-LNNPJEBOSA-N
CSID:8093986, http://www.chemspider.com/Chemical-Structure.8093986.html (accessed 07:27, Apr 25, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.42 (Adapted Stein & Brown method) Melting Pt (deg C): 236.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.07E-015 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.01505 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.711E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -11.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0276 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1409 (weeks ) Biowin4 (Primary Survey Model) : 4.2040 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7626 Biowin6 (MITI Non-Linear Model): 0.2887 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2758 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): 1.81E-010 Pa (1.36E-012 mm Hg) Log Koa (Koawin est ): 17.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+004 Octanol/air (Koa) model: 6.62E+004 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 = 147.2542 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 162.4542 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.790 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 184 Log Koc: 2.265 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.616E-003 L/mol-sec Kb Half-Life at pH 8: 4.758 years Kb Half-Life at pH 7: 47.576 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 2.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.378E+009 hours (2.241E+008 days) Half-Life from Model Lake : 5.867E+010 hours (2.445E+009 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.0275 0.658 1000 Water 5.44 360 1000 Soil 32.5 720 1000 Sediment 62 3.24e+003 0 Persistence Time: 1.1e+003 hr
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