ChemSpider 2D Image | 3-(Decyloxy)-2,7,8-trihydroxychromeno[5,4,3-cde]chromene-5,10-dione | C24H26O8

3-(Decyloxy)-2,7,8-trihydroxychromeno[5,4,3-cde]chromene-5,10-dione

  • Molecular FormulaC24H26O8
  • Average mass442.458 Da
  • Monoisotopic mass442.162781 Da
  • ChemSpider ID4589308

More details:

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

(1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 3-(decyloxy)-2,7,8-trihydroxy-
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 3-(decyloxy)-2,7,8-trihydroxy- [ACD/Index Name]
3-(Decyloxy)-2,7,8-trihydroxychromeno[5,4,3-cde]chromen-5,10-dion [German] [ACD/IUPAC Name]
3-(Decyloxy)-2,7,8-trihydroxychromeno[5,4,3-cde]chromene-5,10-dione [ACD/IUPAC Name]
3-(Décyloxy)-2,7,8-trihydroxychroméno[5,4,3-cde]chromène-5,10-dione [French] [ACD/IUPAC Name]
110007-19-7 [RN]
3-O-Decylellagic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 710.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 245.8±26.4 °C
Index of Refraction: 1.632
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 17478.79
ACD/KOC (pH 5.5): 30970.46
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 268.31
ACD/KOC (pH 7.4): 475.42
Polar Surface Area: 123 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 320.4±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-022  (Modified Grain method)
    Subcooled liquid VP: 1.25E-018 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):  72.62
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.109E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -9.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1225
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2714  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3150  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0257
   Biowin6 (MITI Non-Linear Model):   0.8163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0104
 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):  1.67E-016 Pa (1.25E-018 mm Hg)
  Log Koa (Koawin est  ): 10.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+010 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.0050 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.141 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.220005 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.860 Min
   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    :  17.71
      Log Koc:  1.248 

 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 = 0.526 (BCF = 3.357)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.474E+007  hours   (2.281E+006 days)
    Half-Life from Model Lake : 5.971E+008  hours   (2.488E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0597          0.326        1000       
   Water     35.4            208          1000       
   Soil      64.5            416          1000       
   Sediment  0.0822          1.87e+003    0          
     Persistence Time: 258 hr

Click to predict properties on the Chemicalize site


Advertisement