ChemSpider 2D Image | 14-Oxapentacyclo[,13~.1~15,19~.0~2,7~]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodecaene-5,16,24-triol | C28H24O4


  • Molecular FormulaC28H24O4
  • Average mass424.488 Da
  • Monoisotopic mass424.167450 Da
  • ChemSpider ID8246532

More details:

Featured data source

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

14-Oxapentacyclo[,13.115,19.02,7]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodecaen-5,16,24-triol [German] [ACD/IUPAC Name]
14-Oxapentacyclo[,13.115,19.02,7]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodecaene-5,16,24-triol [ACD/IUPAC Name]
14-Oxapentacyclo[,13.115,19.02,7]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodécaène-5,16,24-triol [French] [ACD/IUPAC Name]
14-oxapentacyclo[,13.115,19.02,7]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodecaene-5,16,24-triol (non-preferred name)
riccardin C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 356.0±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24891.33
ACD/KOC (pH 5.5): 48780.23
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24377.69
ACD/KOC (pH 7.4): 47773.63
Polar Surface Area: 70 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 336.2±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-016  (Modified Grain method)
    Subcooled liquid VP: 9.68E-014 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):  7.677e-005
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-019  atm-m3/mole
   Group Method:   2.28E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -16.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2435
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0727  (months      )
   Biowin4 (Primary Survey Model) :   3.1574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2788
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4715
 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):  1.29E-011 Pa (9.68E-014 mm Hg)
  Log Koa (Koawin est  ): 24.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+005 
       Octanol/air (Koa) model:  1.17E+012 
   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 = 169.9363 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 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    :  7.76E+008
      Log Koc:  8.890 

 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 = 3.301 (BCF = 2002)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.291E+015  hours   (2.204E+014 days)
    Half-Life from Model Lake : 5.772E+016  hours   (2.405E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       8.7e-006        1.51         1000       
   Water     1.16            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.24e+003 hr


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