ChemSpider 2D Image | 4-Cyclohexylbutyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside | C22H40O11

4-Cyclohexylbutyl 4-O-α-D-glucopyranosyl-β-D-glucopyranoside

  • Molecular FormulaC22H40O11
  • Average mass480.546 Da
  • Monoisotopic mass480.257050 Da
  • ChemSpider ID9830677
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

181135-57-9 [RN]
4-Cyclohexylbutyl 4-O-α-D-glucopyranosyl-β-D-glucopyranoside [ACD/IUPAC Name]
4-Cyclohexylbutyl-4-O-α-D-glucopyranosyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4-O-α-D-Glucopyranosyl-β-D-glucopyranoside de 4-cyclohexylbutyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-cyclohexylbutyl 4-O-α-D-glucopyranosyl- [ACD/Index Name]
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(4-cyclohexylbutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4-Cyclohexylbutyl 4-O-α-D-glucopyranosyl-β-D-glucopyranoside?
4-Cyclohexylbutyl-4-O-(a-D-glucopyranosyl)-b-D-glucopyranoside
4-CYCLOHEXYLBUTYL-4-O-(A-D-GLUCOPYRANOSYL)-β-D-GLUCOPYRANOSIDE
4-Cyclohexylbutyl-b-D-maltoside
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cymal-4 [DBID]
CVM [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 710.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.1 mmHg at 25°C
    Enthalpy of Vaporization: 118.6±6.0 kJ/mol
    Flash Point: 383.2±32.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 115.3±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 7
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.26
    ACD/LogD (pH 7.4): -0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.25
    Polar Surface Area: 179 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 345.7±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -0.51
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  685.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  299.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.95E-021  (Modified Grain method)
        Subcooled liquid VP: 1.02E-017 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):  2585
           log Kow used: -0.51 (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 :   8.08E-022  atm-m3/mole
       Group Method:   4.06E-042  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.189E-024 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.51  (KowWin est)
      Log Kaw used:  -19.481  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.971
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2404
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2223  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0216  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9484
       Biowin6 (MITI Non-Linear Model):   0.0823
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7263
     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):  1.36E-015 Pa (1.02E-017 mm Hg)
      Log Koa (Koawin est  ): 18.971
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.21E+009 
           Octanol/air (Koa) model:  2.3E+006 
       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 = 156.0928 E-12 cm3/molecule-sec
          Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.822 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
          Log Koc:  1.000 
    
     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: -0.51 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.588E+018  hours   (6.619E+016 days)
        Half-Life from Model Lake : 1.733E+019  hours   (7.22E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00365         1.64         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0715          3.24e+003    0          
         Persistence Time: 574 hr
    
    
    
    
                        

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