Try beta.chemspider
- 5 of 5 defined stereocentres
3,5-Dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl 6-deoxy-alpha-L-mannopyranoside
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc2cc(cc(c2C(=O)CCc3ccc(cc3)O)O)O)O)O)O
InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1
GLLUYNRFPAMGQR-PPNXFBDMSA-N
CSID:390853, http://www.chemspider.com/Chemical-Structure.390853.html (accessed 05:38, Apr 24, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.86 (Adapted Stein & Brown method) Melting Pt (deg C): 277.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-019 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 962.9 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.431e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-027 atm-m3/mole Group Method: 1.90E-034 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.504E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -24.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2171 Biowin2 (Non-Linear Model) : 0.8870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7550 (weeks ) Biowin4 (Primary Survey Model) : 3.7252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5576 Biowin6 (MITI Non-Linear Model): 0.0638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4547 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): 5.04E-014 Pa (3.78E-016 mm Hg) Log Koa (Koawin est ): 25.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.95E+007 Octanol/air (Koa) model: 9.1E+012 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 = 259.6186 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.663 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 91.8 Log Koc: 1.963 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.679 (BCF = 0.2096) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 8.7E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.38E+023 hours (5.749E+021 days) Half-Life from Model Lake : 1.505E+024 hours (6.272E+022 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 8.94e-010 0.989 1000 Water 33.5 360 1000 Soil 66.4 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 617 hr
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