Try beta.chemspider
- Double-bond stereo
- 7 of 11 defined stereocentres
(1bR,5aS)-6-Hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl 6-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-allopyranoside
c1ccc(cc1)/C=C/C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3[C@@H]4[C@H](C=CO3)C(C5C4(O5)CO)O)O)O)O
InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14+,16-,17?,18+,19+,20+,21?,22?,23-,24?/m0/s1
XZGPUOQGERGURE-QKSJZKCSSA-N
CSID:4885070, http://www.chemspider.com/Chemical-Structure.4885070.html (accessed 07:15, Jun 17, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.65 (Adapted Stein & Brown method) Melting Pt (deg C): 290.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-020 (Modified Grain method) Subcooled liquid VP: 4.16E-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): 278.2 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.076E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -21.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0356 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8261 (weeks ) Biowin4 (Primary Survey Model) : 3.8259 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7590 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2019 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): 5.55E-015 Pa (4.16E-017 mm Hg) Log Koa (Koawin est ): 22.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.41E+008 Octanol/air (Koa) model: 5.41E+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 = 190.7406 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 193.4006 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.737500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.787500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.082 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.532 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 : 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 : 2.468E-002 L/mol-sec Kb Half-Life at pH 8: 325.074 days Kb Half-Life at pH 7: 8.900 years Total Ka (acid-catalyzed) at 25 deg C : 6.455E-002 L/mol-sec Ka Half-Life at pH 7: 3.403 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.54 (estimated) Volatilization from Water: Henry LC: 3.85E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.375E+020 hours (1.406E+019 days) Half-Life from Model Lake : 3.682E+021 hours (1.534E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.06e-006 1.01 1000 Water 37.3 360 1000 Soil 62.7 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 591 hr
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