Try beta.chemspider
- 5 of 5 defined stereocentres
4-(Dodecyloxy)phenyl beta-D-glucopyranoside
O(c1ccc(OCCCCCCCCCCCC)cc1)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
InChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-16-29-18-12-14-19(15-13-18)30-24-23(28)22(27)21(26)20(17-25)31-24/h12-15,20-28H,2-11,16-17H2,1H3/t20-,21-,22+,23-,24-/m1/s1
OQXMHMDWSHEMPW-GNADVCDUSA-N
CSID:8608813, http://www.chemspider.com/Chemical-Structure.8608813.html (accessed 18:55, Jul 6, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.48 (Adapted Stein & Brown method) Melting Pt (deg C): 253.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-017 (Modified Grain method) Subcooled liquid VP: 2.14E-014 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): 0.09431 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-015 atm-m3/mole Group Method: 6.74E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.211E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -13.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1976 Biowin2 (Non-Linear Model) : 0.9842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0389 (weeks ) Biowin4 (Primary Survey Model) : 4.1435 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1264 Biowin6 (MITI Non-Linear Model): 0.7971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1960 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): 2.85E-012 Pa (2.14E-014 mm Hg) Log Koa (Koawin est ): 18.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+006 Octanol/air (Koa) model: 3.81E+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 = 104.2861 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 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 : 1104 Log Koc: 3.043 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 = 1.489 (BCF = 30.85) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 1.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.98E+011 hours (3.325E+010 days) Half-Life from Model Lake : 8.706E+012 hours (3.627E+011 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.157 2.46 1000 Water 17.1 360 1000 Soil 63.5 720 1000 Sediment 19.2 3.24e+003 0 Persistence Time: 620 hr
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