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- Double-bond stereo
- 5 of 5 defined stereocentres
O~15~-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]retinoic acid
O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)\C=C(\C=C\C=C(\C=C\C2=C(/C)CCCC2(C)C)C)C
InChI=1S/C26H38O7/c1-16(11-12-19-18(3)10-7-13-26(19,4)5)8-6-9-17(2)14-21(28)33-25-24(31)23(30)22(29)20(15-27)32-25/h6,8-9,11-12,14,20,22-25,27,29-31H,7,10,13,15H2,1-5H3/b9-6+,12-11+,16-8+,17-14+/t20-,22-,23+,24-,25+/m1/s1
KIJSHPGTCADRKQ-IZIZVJMPSA-N
CSID:8429292, http://www.chemspider.com/Chemical-Structure.8429292.html (accessed 15:29, May 21, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.76 (Adapted Stein & Brown method) Melting Pt (deg C): 262.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-017 (Modified Grain method) Subcooled liquid VP: 5.54E-015 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): 0.05865 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.463E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -12.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8051 Biowin2 (Non-Linear Model) : 0.4596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7362 (weeks-months) Biowin4 (Primary Survey Model) : 3.7639 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6033 Biowin6 (MITI Non-Linear Model): 0.0351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0283 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.39E-013 Pa (5.54E-015 mm Hg) Log Koa (Koawin est ): 17.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06E+006 Octanol/air (Koa) model: 6.27E+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 = 368.6091 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.892 Min Ozone Reaction: OVERALL Ozone Rate Constant = 24.180000 E-17 cm3/molecule-sec Half-Life = 0.047 Days (at 7E11 mol/cm3) Half-Life = 1.137 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 : 837.5 Log Koc: 2.923 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 = 3.200 (BCF = 1584) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 1.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.145E+011 hours (4.77E+009 days) Half-Life from Model Lake : 1.249E+012 hours (5.204E+010 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.0138 0.432 1000 Water 11.1 900 1000 Soil 59.9 1.8e+003 1000 Sediment 29 8.1e+003 0 Persistence Time: 1.47e+003 hr
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