- Double-bond stereo
- 5 of 5 defined stereocentres
(5Z,9alpha,11alpha,13E,15S)-11,15-Dihydroxy-6,9-epithioprosta-5,13-dien-1-oic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/S2)O)O
InChI=1S/C20H32O4S/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1
ZYMMOTNKRGVMJT-OZUDYXHBSA-N
CSID:4952944, http://www.chemspider.com/Chemical-Structure.4952944.html (accessed 23:42, Sep 30, 2023)
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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.13 (Adapted Stein & Brown method) Melting Pt (deg C): 219.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-013 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 0.6436 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.356E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -10.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0707 Biowin2 (Non-Linear Model) : 0.9240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3676 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2296 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5226 Biowin6 (MITI Non-Linear Model): 0.1188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6044 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): 2.84E-009 Pa (2.13E-011 mm Hg) Log Koa (Koawin est ): 15.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+003 Octanol/air (Koa) model: 1.24E+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 = 184.0786 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 191.6786 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.697 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.670 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 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 : 165.2 Log Koc: 2.218 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: 5.00 (estimated) Volatilization from Water: Henry LC: 4.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.313E+009 hours (9.636E+007 days) Half-Life from Model Lake : 2.523E+010 hours (1.051E+009 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0855 0.686 1000 Water 21.3 208 1000 Soil 63.5 416 1000 Sediment 15.1 1.87e+003 0 Persistence Time: 343 hr
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