ChemSpider 2D Image | 4-Nonyl-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside | C24H34O8

4-Nonyl-2-oxo-2H-chromen-7-yl β-D-glucopyranoside

  • Molecular FormulaC24H34O8
  • Average mass450.522 Da
  • Monoisotopic mass450.225372 Da
  • ChemSpider ID113177

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 7-(β-D-glucopyranosyloxy)-4-nonyl- [ACD/Index Name]
4-Nonyl-2-oxo-2H-chromen-7-yl β-D-glucopyranoside [ACD/IUPAC Name]
4-Nonyl-2-oxo-2H-chromen-7-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de 4-nonyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
100443-44-5 [RN]
4-NONYL-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CHROMEN-2-ONE
4-Nonylumbelliferyl glucoside
4-NUG

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 223.9±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 824.73
ACD/KOC (pH 5.5): 4256.94
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 824.72
ACD/KOC (pH 7.4): 4256.91
Polar Surface Area: 126 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 355.3±3.0 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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-019  (Modified Grain method)
    Subcooled liquid VP: 2.01E-016 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):  21.85
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9406 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.895E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -12.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.5366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2646  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1941  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8952
   Biowin6 (MITI Non-Linear Model):   0.2931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7643
 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):  2.68E-014 Pa (2.01E-016 mm Hg)
  Log Koa (Koawin est  ): 14.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+008 
       Octanol/air (Koa) model:  133 
   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 = 312.6955 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.628 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   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    :  54.88
      Log Koc:  1.739 

 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 = 0.950 (BCF = 8.921)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+011  hours   (8.298E+009 days)
    Half-Life from Model Lake : 2.173E+012  hours   (9.052E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.109           0.642        1000       
   Water     30.7            208          1000       
   Soil      69              416          1000       
   Sediment  0.114           1.87e+003    0          
     Persistence Time: 272 hr

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