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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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