Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
Methyl (2E)-3-(2-{(1E)-3-[(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]-2-methyl-1-propen-1-yl}-1,3-oxazol-5-yl)acrylate (non-pref erred 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/C3=NC=C(O3)/C=C/C(=O)OC)/C)[C@H](C)O
InChI=1S/C23H33NO8/c1-12(8-19-24-10-16(31-19)5-6-20(26)29-4)7-17-22(28)21(27)15(11-30-17)9-18-23(32-18)13(2)14(3)25/h5-6,8,10,13-15,17-18,21-23,25,27-28H,7,9,11H2,1-4H3/b6-5+,12-8+/t13-,14-,15-,17-,18-,21+,22-,23-/m0/s1
IBCKSPKRDXXGMT-BSBVCLQTSA-N
CSID:8846664, http://www.chemspider.com/Chemical-Structure.8846664.html (accessed 20:17, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.29 (Adapted Stein & Brown method) Melting Pt (deg C): 241.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-016 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 196.3 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.237E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -18.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4882 Biowin2 (Non-Linear Model) : 0.0558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8041 (weeks ) Biowin4 (Primary Survey Model) : 3.7941 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3193 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0944 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): 2.19E-011 Pa (1.64E-013 mm Hg) Log Koa (Koawin est ): 19.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E+005 Octanol/air (Koa) model: 1.05E+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 = 186.0856 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 188.7456 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.690 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 89.775002 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 90.824997 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.306 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.303 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 66.58 Log Koc: 1.823 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 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 = -0.565 (BCF = 0.2723) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 6E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.073E+017 hours (8.64E+015 days) Half-Life from Model Lake : 2.262E+018 hours (9.425E+016 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.17e-006 0.251 1000 Water 34.4 360 1000 Soil 65.5 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 611 hr
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