ChemSpider 2D Image | (5alpha,6alpha,7alpha,22S)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,12,26-trione | C28H36O7

(5α,6α,7α,22S)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,12,26-trione

  • Molecular FormulaC28H36O7
  • Average mass484.581 Da
  • Monoisotopic mass484.246094 Da
  • ChemSpider ID151572

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(5α,6α,7α,22S)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-dien-1,12,26-trion [German] [ACD/IUPAC Name]
(5α,6α,7α,22S)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,12,26-trione [ACD/IUPAC Name]
(5α,6α,7α,22S)-5,17-Dihydroxy-6,7:22,26-diépoxyergosta-2,24-diène-1,12,26-trione [French] [ACD/IUPAC Name]
Ergosta-2,24-diene-1,12,26-trione, 6,7:22,26-diepoxy-5,17-dihydroxy-, (5α,6α,7α,22S)- [ACD/Index Name]
12-Oxodaturalactone
12-Oxydaturalactone
59132-33-1 [RN]
Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-1,12-dioxo-5,17,22-trihydroxy-, δ-lactone, (5-α,6-α,7-α,12-α,22S)-

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

BRN 1611815 [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: 690.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.8±6.0 kJ/mol
Flash Point: 230.2±25.0 °C
Index of Refraction: 1.595
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.81
ACD/KOC (pH 5.5): 336.57
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.81
ACD/KOC (pH 7.4): 336.57
Polar Surface Area: 113 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 368.8±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-017  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  42.37
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  985.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.664E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -16.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3784
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3664  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7096  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2587
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4441
 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):  1.11E-012 Pa (8.33E-015 mm Hg)
  Log Koa (Koawin est  ): 18.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+006 
       Octanol/air (Koa) model:  8.32E+005 
   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 = 162.7559 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.196873 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.544 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    :  15.6
      Log Koc:  1.193 

 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 = 0.496 (BCF = 3.133)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.035E+015  hours   (2.098E+014 days)
    Half-Life from Model Lake : 5.492E+016  hours   (2.288E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00032         0.413        1000       
   Water     36.2            4.32e+003    1000       
   Soil      63.7            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 2.1e+003 hr

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