Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
(9cis,13cis)-O~15~-[(2S,3R,4R,5S)-6-Carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoic acid
O=C(O[C@@H]1OC(C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)/C=C(\C=C\C=C(/C=C/C2=C(\C)CCCC2(C)C)C)C
InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8-,16-14-/t20-,21+,22-,23?,25-/m1/s1
MTGFYEHKPMOVNE-DVNNBVDGSA-N
CSID:8565682, http://www.chemspider.com/Chemical-Structure.8565682.html (accessed 16:37, Jun 14, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.14 (Adapted Stein & Brown method) Melting Pt (deg C): 274.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-018 (Modified Grain method) Subcooled liquid VP: 6.43E-016 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): 0.08613 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.300E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -15.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7124 Biowin2 (Non-Linear Model) : 0.3025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9099 (weeks ) Biowin4 (Primary Survey Model) : 3.9999 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5323 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0003 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): 8.57E-014 Pa (6.43E-016 mm Hg) Log Koa (Koawin est ): 20.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E+007 Octanol/air (Koa) model: 8.57E+007 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 = 357.9814 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.513 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 : 23.44 Log Koc: 1.370 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 = 0.750 (BCF = 5.623) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 1.19E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.074E+014 hours (4.475E+012 days) Half-Life from Model Lake : 1.172E+015 hours (4.882E+013 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.0302 0.44 1000 Water 15.3 360 1000 Soil 56.2 720 1000 Sediment 28.5 3.24e+003 0 Persistence Time: 651 hr
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