ChemSpider 2D Image | 4-Hydroxy-4-(2-hydroxyethyl)cyclohexyl beta-D-glucopyranoside | C14H26O8

4-Hydroxy-4-(2-hydroxyethyl)cyclohexyl β-D-glucopyranoside

  • Molecular FormulaC14H26O8
  • Average mass322.351 Da
  • Monoisotopic mass322.162781 Da
  • ChemSpider ID9306200

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

4-Hydroxy-4-(2-hydroxyethyl)cyclohexyl β-D-glucopyranoside [ACD/IUPAC Name]
4-Hydroxy-4-(2-hydroxyethyl)cyclohexyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 4-hydroxy-4-(2-hydroxyéthyl)cyclohexyle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-hydroxy-4-(2-hydroxyethyl)cyclohexyl [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 566.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 296.1±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.80
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.61
Polar Surface Area: 140 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 75.8±5.0 dyne/cm
Molar Volume: 223.2±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) =  -2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-014  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  8.234e+005
       log Kow used: -2.29 (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 :   6.68E-017  atm-m3/mole
   Group Method:   6.43E-034  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.29  (KowWin est)
  Log Kaw used:  -14.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5091
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0572  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8570  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9312
   Biowin6 (MITI Non-Linear Model):   0.4707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4858
 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):  5.95E-010 Pa (4.46E-012 mm Hg)
  Log Koa (Koawin est  ): 12.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E+003 
       Octanol/air (Koa) model:  0.461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1630 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 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: -2.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+013  hours   (6.557E+011 days)
    Half-Life from Model Lake : 1.717E+014  hours   (7.153E+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       0.000457        2.56         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

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