Try beta.chemspider
- 6 of 12 defined stereocentres
(3beta)-Gonan-3-yl beta-D-glucopyranoside
C1CC2CCC3C4CC[C@@H](CC4CCC3C2C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI=1S/C23H38O6/c24-11-19-20(25)21(26)22(27)23(29-19)28-14-6-9-16-13(10-14)5-8-17-15-3-1-2-12(15)4-7-18(16)17/h12-27H,1-11H2/t12?,13?,14-,15?,16?,17?,18?,19+,20+,21-,22+,23+/m0/s1
XJOFOZUEVJESOR-BOKRIMDLSA-N
CSID:389077, http://www.chemspider.com/Chemical-Structure.389077.html (accessed 09:01, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.42 (Adapted Stein & Brown method) Melting Pt (deg C): 237.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-015 (Modified Grain method) Subcooled liquid VP: 3.25E-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): 26.59 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8222e+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 : 5.48E-014 atm-m3/mole Group Method: 4.66E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.352E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -11.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4923 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9144 (weeks ) Biowin4 (Primary Survey Model) : 3.7537 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5342 Biowin6 (MITI Non-Linear Model): 0.0136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1519 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): 4.33E-011 Pa (3.25E-013 mm Hg) Log Koa (Koawin est ): 13.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E+004 Octanol/air (Koa) model: 24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.6051 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 : 341.7 Log Koc: 2.534 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 = 1.099 (BCF = 12.57) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 5.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.165E+010 hours (9.02E+008 days) Half-Life from Model Lake : 2.362E+011 hours (9.84E+009 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 0.2 2.3 1000 Water 26.8 360 1000 Soil 72.8 720 1000 Sediment 0.146 3.24e+003 0 Persistence Time: 474 hr
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