Try beta.chemspider
- 5 of 5 defined stereocentres
4-Hydroxy-3-(3-methyl-2-buten-1-yl)phenyl beta-D-glucopyranoside
CC(=CCc1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C
InChI=1S/C17H24O7/c1-9(2)3-4-10-7-11(5-6-12(10)19)23-17-16(22)15(21)14(20)13(8-18)24-17/h3,5-7,13-22H,4,8H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1
CAHCESMRCVPALB-NQNKBUKLSA-N
CSID:21379031, http://www.chemspider.com/Chemical-Structure.21379031.html (accessed 03:55, Apr 26, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.44 (Adapted Stein & Brown method) Melting Pt (deg C): 226.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-014 (Modified Grain method) Subcooled liquid VP: 1.9E-012 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): 1800 log Kow used: 1.38 (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: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.235E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -16.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1755 Biowin2 (Non-Linear Model) : 0.9503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0016 (weeks ) Biowin4 (Primary Survey Model) : 3.9130 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6926 Biowin6 (MITI Non-Linear Model): 0.1832 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9511 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): 2.53E-010 Pa (1.9E-012 mm Hg) Log Koa (Koawin est ): 18.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+004 Octanol/air (Koa) model: 3.38E+005 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 = 187.0676 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min 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 : 50.24 Log Koc: 1.701 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 = -0.291 (BCF = 0.512) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 4.26E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.536E+015 hours (1.057E+014 days) Half-Life from Model Lake : 2.766E+016 hours (1.153E+015 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 6.35e-006 0.436 1000 Water 30.6 360 1000 Soil 69.3 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 640 hr
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