- 5 of 5 defined stereocentres
3-Phenoxybenzyl beta-D-glucopyranoside
c1ccc(cc1)Oc2cccc(c2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI=1S/C19H22O7/c20-10-15-16(21)17(22)18(23)19(26-15)24-11-12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-9,15-23H,10-11H2/t15-,16-,17+,18-,19-/m1/s1
NLBZLBZUKFHZSJ-UJWQCDCRSA-N
CSID:151842, http://www.chemspider.com/Chemical-Structure.151842.html (accessed 22:02, Mar 28, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.99 (Adapted Stein & Brown method) Melting Pt (deg C): 233.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-015 (Modified Grain method) Subcooled liquid VP: 6.22E-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): 437.3 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4568e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-017 atm-m3/mole Group Method: 1.51E-027 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.838E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -14.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7752 Biowin2 (Non-Linear Model) : 0.3829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9848 (weeks ) Biowin4 (Primary Survey Model) : 3.9052 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6067 Biowin6 (MITI Non-Linear Model): 0.1118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6059 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): 8.29E-011 Pa (6.22E-013 mm Hg) Log Koa (Koawin est ): 16.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E+004 Octanol/air (Koa) model: 3.97E+003 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 = 84.8800 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.512 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 12.65 Log Koc: 1.102 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 = -0.380 (BCF = 0.4172) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 2.75E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.053E+013 hours (1.689E+012 days) Half-Life from Model Lake : 4.421E+014 hours (1.842E+013 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.00131 3.02 1000 Water 32.1 360 1000 Soil 67.8 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 627 hr
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