Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(4E)-9-({(2E)-4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-3-methyl-2-butenoyl}oxy)-4-nonenoic acid (non-preferred name)
C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCC/C=C/CCC(=O)O)/C)[C@H](C)O
InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/b6-4+,16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
RJGJFSVDQPCELW-VCXQKUNESA-N
CSID:8204442, http://www.chemspider.com/Chemical-Structure.8204442.html (accessed 05:03, May 19, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.31 (Adapted Stein & Brown method) Melting Pt (deg C): 274.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-018 (Modified Grain method) Subcooled liquid VP: 6.34E-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): 8.234 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6012.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Epoxides-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-021 atm-m3/mole Group Method: 9.74E-030 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.924E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -18.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5385 Biowin2 (Non-Linear Model) : 0.0544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0647 (weeks ) Biowin4 (Primary Survey Model) : 4.1118 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6482 Biowin6 (MITI Non-Linear Model): 0.0660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6121 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): 8.45E-014 Pa (6.34E-016 mm Hg) Log Koa (Koawin est ): 21.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E+007 Octanol/air (Koa) model: 3.47E+008 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 = 166.3430 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 173.9430 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.738 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] 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 : 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 : 2.358E-003 L/mol-sec Kb Half-Life at pH 8: 9.315 years Kb Half-Life at pH 7: 93.152 years Total Ka (acid-catalyzed) at 25 deg C : 1.076E-001 L/mol-sec Ka Half-Life at pH 7: 2.042 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 9.51E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.375E+017 hours (5.728E+015 days) Half-Life from Model Lake : 1.5E+018 hours (6.249E+016 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.000457 0.72 1000 Water 17.6 360 1000 Soil 82.2 720 1000 Sediment 0.184 3.24e+003 0 Persistence Time: 762 hr
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