Try beta.chemspider
- 5 of 6 defined stereocentres
7-Hydroxy-5-isopropyl-1,3,5-cycloheptatrien-1-yl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside
O=C(OC[C@H]2O[C@@H](O/C1=C/C=C\C(=C/C1O)C(C)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]2OC(=O)C)C
InChI=1S/C24H32O11/c1-12(2)17-8-7-9-19(18(29)10-17)34-24-23(33-16(6)28)22(32-15(5)27)21(31-14(4)26)20(35-24)11-30-13(3)25/h7-10,12,18,20-24,29H,11H2,1-6H3/t18?,20-,21-,22+,23-,24-/m1/s1
OEJQYTGOKYEFAJ-NEUODCHVSA-N
CSID:8414611, http://www.chemspider.com/Chemical-Structure.8414611.html (accessed 19:00, Jul 1, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.77 (Adapted Stein & Brown method) Melting Pt (deg C): 210.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-013 (Modified Grain method) Subcooled liquid VP: 2.44E-011 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): 101.9 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2000.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.661E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -16.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6719 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8054 (weeks ) Biowin4 (Primary Survey Model) : 4.1572 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8747 Biowin6 (MITI Non-Linear Model): 0.1900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4671 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): 3.25E-009 Pa (2.44E-011 mm Hg) Log Koa (Koawin est ): 18.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 922 Octanol/air (Koa) model: 1.02E+006 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 = 309.4611 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.886 Min Ozone Reaction: OVERALL Ozone Rate Constant = 39.910000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.349 Min 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 : 466.3 Log Koc: 2.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.544 (BCF = 3.496) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 2.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.325E+015 hours (2.219E+014 days) Half-Life from Model Lake : 5.809E+016 hours (2.42E+015 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 2.53e-007 0.376 1000 Water 27.5 360 1000 Soil 72.4 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 666 hr
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