ChemSpider 2D Image | 2,15-Dioxapentacyclo[22.2.2.1~3,7~.1~10,14~.0~16,21~]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol | C28H24O6

2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol

  • Molecular FormulaC28H24O6
  • Average mass456.487 Da
  • Monoisotopic mass456.157288 Da
  • ChemSpider ID4477609

More details:

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

2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaen-4,5,8,17-tetrol [German] [ACD/IUPAC Name]
2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodecaene-4,5,8,17-tetrol [ACD/IUPAC Name]
2,15-Dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16,18,20,24,27-dodécaène-4,5,8,17-tétrol [French] [ACD/IUPAC Name]
Marchantin D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.5±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2238.81
ACD/KOC (pH 5.5): 8698.78
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2129.29
ACD/KOC (pH 7.4): 8273.23
Polar Surface Area: 99 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 342.0±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-018  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.001811
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013334 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.141E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -21.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4642
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1787  (months      )
   Biowin4 (Primary Survey Model) :   3.3863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0283
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0058
 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):  1.79E-013 Pa (1.34E-015 mm Hg)
  Log Koa (Koawin est  ): 28.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+007 
       Octanol/air (Koa) model:  6.46E+015 
   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 = 212.3582 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.158E+007
      Log Koc:  7.855 

 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 = 4.578 (BCF = 3.788e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+020  hours   (7.733E+018 days)
    Half-Life from Model Lake : 2.025E+021  hours   (8.436E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       2.14e-008       1.21         1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 6.06e+003 hr

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