ChemSpider 2D Image | Fraxin | C16H18O10

Fraxin

  • Molecular FormulaC16H18O10
  • Average mass370.308 Da
  • Monoisotopic mass370.089996 Da
  • ChemSpider ID4437971
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

208-355-5 [EINECS]
2H-1-Benzopyran-2-one, 8-(β-D-glucopyranosyloxy)-7-hydroxy-6-methoxy- [ACD/Index Name]
524-30-1 [RN]
7,8-Dihydroxy-6-methoxycoumarin-8-b-D-glucoside
7-Hydroxy-6-methoxy-2-oxo-2H-chromen-8-yl β-D-glucopyranoside [ACD/IUPAC Name]
7-Hydroxy-6-methoxy-2-oxo-2H-chromen-8-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
7-Hydroxy-6-methoxy-2-oxo-2H-chromen-8-yl-β-D-glucopyranoside
7-Hydroxy-6-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-2-on
7-Hydroxy-6-methoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-2-one
7-Hydroxy-6-méthoxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-2H-chromén-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS224553 [DBID]
AIDS-224553 [DBID]
ZINC04027246 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 722.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 267.1±26.4 °C
Index of Refraction: 1.664
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.93
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.71
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 155 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 84.6±3.0 dyne/cm
Molar Volume: 226.6±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) =  -1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-017  (Modified Grain method)
    Subcooled liquid VP: 4.91E-015 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):  1.912e+005
       log Kow used: -1.89 (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:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.109E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.89  (KowWin est)
  Log Kaw used:  -21.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4126
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0924  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1875
   Biowin6 (MITI Non-Linear Model):   0.7864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6197
 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):  6.55E-013 Pa (4.91E-015 mm Hg)
  Log Koa (Koawin est  ): 19.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E+006 
       Octanol/air (Koa) model:  8.47E+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 = 187.0311 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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: -1.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+020  hours   (5.142E+018 days)
    Half-Life from Model Lake : 1.346E+021  hours   (5.609E+019 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       7.07e-008       1.24         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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