Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
O~15~-[(2S,3R,4S,5S,6S)-6-Carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4-oxoretinoic acid
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)\C=C(\C=C\C=C(\C=C\C2=C(\C(=O)CCC2(C)C)C)C)C
InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-13+/t20-,21-,22+,23-,25+/m0/s1
SIKFAVWPHMSCBL-QKLNHPSXSA-N
CSID:8776504, http://www.chemspider.com/Chemical-Structure.8776504.html (accessed 01:15, Apr 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.87 (Adapted Stein & Brown method) Melting Pt (deg C): 290.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-020 (Modified Grain method) Subcooled liquid VP: 4.79E-017 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): 2.238 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.572E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -19.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7126 Biowin2 (Non-Linear Model) : 0.1844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8566 (weeks ) Biowin4 (Primary Survey Model) : 3.9575 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5887 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2721 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): 6.39E-015 Pa (4.79E-017 mm Hg) Log Koa (Koawin est ): 22.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7E+008 Octanol/air (Koa) model: 7.33E+009 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 = 349.9985 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.003 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.629999 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.178 Hrs 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]: Total Kb for pH > 8 at 25 deg C : 5.571E-002 L/mol-sec Kb Half-Life at pH 8: 144.007 days Kb Half-Life at pH 7: 3.943 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 2.42E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.359E+017 hours (2.233E+016 days) Half-Life from Model Lake : 5.846E+018 hours (2.436E+017 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.00161 0.549 1000 Water 16.4 360 1000 Soil 82.9 720 1000 Sediment 0.686 3.24e+003 0 Persistence Time: 769 hr
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