ChemSpider 2D Image | 6-Oxo-6H-benzo[c]chromen-3-yl beta-D-arabinopyranoside | C18H16O7

6-Oxo-6H-benzo[c]chromen-3-yl β-D-arabinopyranoside

  • Molecular FormulaC18H16O7
  • Average mass344.315 Da
  • Monoisotopic mass344.089600 Da
  • ChemSpider ID6320551

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

6H-Dibenzo[b,d]pyran-6-one, 3-(β-D-arabinopyranosyloxy)- [ACD/Index Name]
6-Oxo-6H-benzo[c]chromen-3-yl β-D-arabinopyranoside [ACD/IUPAC Name]
6-Oxo-6H-benzo[c]chromen-3-yl-β-D-arabinopyranosid [German] [ACD/IUPAC Name]
β-D-Arabinopyranoside de 6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
1474086-36-6 [RN]
3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one

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

ZINC06623665 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 614.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 228.3±25.0 °C
    Index of Refraction: 1.691
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.27
    ACD/KOC (pH 5.5): 289.33
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.27
    ACD/KOC (pH 7.4): 289.33
    Polar Surface Area: 105 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 79.2±3.0 dyne/cm
    Molar Volume: 222.1±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-015  (Modified Grain method)
    Subcooled liquid VP: 4.23E-013 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):  2078
       log Kow used: 0.60 (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:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.884E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5393
   Biowin2 (Non-Linear Model)     :   0.2131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6388
   Biowin6 (MITI Non-Linear Model):   0.1318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3272
 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):  5.64E-011 Pa (4.23E-013 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E+004 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.5826 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.119 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.150000 E-17 cm3/molecule-sec
      Half-Life =     0.186 Days (at 7E11 mol/cm3)
      Half-Life =      4.472 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.357E+011  hours   (3.482E+010 days)
    Half-Life from Model Lake : 9.117E+012  hours   (3.799E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0467          0.705        1000       
   Water     41.2            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 448 hr

    Click to predict properties on the Chemicalize site


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