ChemSpider 2D Image | 4,7,20-Trihydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione | C28H38O6

4,7,20-Trihydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione

  • Molecular FormulaC28H38O6
  • Average mass470.598 Da
  • Monoisotopic mass470.266846 Da
  • ChemSpider ID266680

More details:

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

4,7,20-Trihydroxy-22,26-epoxyergosta-2,5,24-trien-1,26-dion [German] [ACD/IUPAC Name]
4,7,20-Trihydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione [ACD/IUPAC Name]
4,7,20-Trihydroxy-22,26-époxyergosta-2,5,24-triène-1,26-dione [French] [ACD/IUPAC Name]
Ergosta-2,5,24-triene-1,26-dione, 22,26-epoxy-4,7,20-trihydroxy- [ACD/Index Name]
30655-42-6 [RN]

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

NSC179883 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 686.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.1±6.0 kJ/mol
Flash Point: 227.5±25.0 °C
Index of Refraction: 1.603
Molar Refractivity: 127.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.65
ACD/KOC (pH 5.5): 1010.80
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.65
ACD/KOC (pH 7.4): 1010.79
Polar Surface Area: 104 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 369.7±5.0 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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-018  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  26.05
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.586E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4702
   Biowin2 (Non-Linear Model)     :   0.0483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9605  (months      )
   Biowin4 (Primary Survey Model) :   3.1741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5050
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0635
 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):  1.6E-013 Pa (1.2E-015 mm Hg)
  Log Koa (Koawin est  ): 13.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+007 
       Octanol/air (Koa) model:  23 
   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 = 238.0050 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.590622 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.161 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    :  2784
      Log Koc:  3.445 

 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 = 0.767 (BCF = 5.846)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.136E+010  hours   (2.557E+009 days)
    Half-Life from Model Lake : 6.694E+011  hours   (2.789E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.015           0.335        1000       
   Water     32              1.44e+003    1000       
   Soil      67.9            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 1.05e+003 hr

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