Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(5Z,9alpha,11alpha,13E,15S,19R)-9,11,15,19-Tetrahydroxyprosta-5,13-dien-1-oic acid
C[C@H](CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O)O
InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-19,21-24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,18+,19-/m1/s1
UBWZMPMLSDJDSU-OQRQNLQMSA-N
CSID:4446174, http://www.chemspider.com/Chemical-Structure.4446174.html (accessed 18:24, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.23 (Adapted Stein & Brown method) Melting Pt (deg C): 236.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-015 (Modified Grain method) Subcooled liquid VP: 3.84E-013 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): 86.26 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23065 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 : 5.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.136E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -11.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2788 Biowin2 (Non-Linear Model) : 0.9459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3849 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2166 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7749 Biowin6 (MITI Non-Linear Model): 0.4110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0683 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): 5.12E-011 Pa (3.84E-013 mm Hg) Log Koa (Koawin est ): 14.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E+004 Octanol/air (Koa) model: 33.9 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 = 157.8043 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 173.0043 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.742 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 : 238.6 Log Koc: 2.378 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: 2.49 (estimated) Volatilization from Water: Henry LC: 5.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.056E+010 hours (8.569E+008 days) Half-Life from Model Lake : 2.243E+011 hours (9.348E+009 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 0.105 0.641 1000 Water 28.9 208 1000 Soil 70.9 416 1000 Sediment 0.168 1.87e+003 0 Persistence Time: 279 hr
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