ChemSpider 2D Image | 3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl alpha-L-galactopyranoside | C23H22O10

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl α-L-galactopyranoside

  • Molecular FormulaC23H22O10
  • Average mass458.415 Da
  • Monoisotopic mass458.121307 Da
  • ChemSpider ID5427803

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl α-L-galactopyranoside [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl-α-L-galactopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(α-L-galactopyranosyloxy)- [ACD/Index Name]
α-L-Galactopyranoside de 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]

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

ZINC04018727 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 732.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 256.5±26.4 °C
Index of Refraction: 1.673
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.46
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.46
Polar Surface Area: 144 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 75.8±3.0 dyne/cm
Molar Volume: 295.3±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-020  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  2.598e+004
       log Kow used: -1.52 (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:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -18.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5657
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7602  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3124
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8425
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.59E-015 Pa (7.19E-017 mm Hg)
  Log Koa (Koawin est  ): 16.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+008 
       Octanol/air (Koa) model:  1.05E+004 
   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 = 513.2723 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.004 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.585001 E-17 cm3/molecule-sec
      Half-Life =     0.120 Days (at 7E11 mol/cm3)
      Half-Life =      2.869 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    :  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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.246E+016  hours   (3.019E+015 days)
    Half-Life from Model Lake : 7.905E+017  hours   (3.294E+016 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       0.0089          0.426        1000       
   Water     40.3            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 527 hr

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