Try beta.chemspider
- 9 of 9 defined stereocentres
(1R,2S,5R)-5-[(2S)-1,2-Dihydroxy-2-propanyl]-2-methylcyclohexyl beta-D-glucopyranoside
O([C@H]1[C@@H](C)CC[C@@H]([C@@](O)(C)CO)C1)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m0/s1
SNALOKSNSOHGKY-BJMGCPOCSA-N
CSID:9902534, http://www.chemspider.com/Chemical-Structure.9902534.html (accessed 12:16, 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) = -1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.65 (Adapted Stein & Brown method) Melting Pt (deg C): 228.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-015 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 1.082e+005 log Kow used: -1.46 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-016 atm-m3/mole Group Method: 1.86E-033 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.150E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.46 (KowWin est) Log Kaw used: -14.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4957 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9952 (weeks ) Biowin4 (Primary Survey Model) : 3.8165 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8043 Biowin6 (MITI Non-Linear Model): 0.1403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4996 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): 1.99E-010 Pa (1.49E-012 mm Hg) Log Koa (Koawin est ): 12.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+004 Octanol/air (Koa) model: 1.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.6530 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 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 : 10.35 Log Koc: 1.015 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 = 0.500 (BCF = 3.162) log Kow used: -1.46 (estimated) Volatilization from Water: Henry LC: 1.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.288E+012 hours (3.87E+011 days) Half-Life from Model Lake : 1.013E+014 hours (4.222E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00248 2.3 1000 Water 39.1 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 576 hr
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