ChemSpider 2D Image | (6beta,22R)-6,27-Dihydroxy-22,26-epoxyergosta-2,4,24-triene-1,26-dione | C28H38O5

(6β,22R)-6,27-Dihydroxy-22,26-epoxyergosta-2,4,24-triene-1,26-dione

  • Molecular FormulaC28H38O5
  • Average mass454.598 Da
  • Monoisotopic mass454.271912 Da
  • ChemSpider ID236440

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(6β,22R)-6,27-Dihydroxy-22,26-epoxyergosta-2,4,24-trien-1,26-dion [German] [ACD/IUPAC Name]
(6β,22R)-6,27-Dihydroxy-22,26-epoxyergosta-2,4,24-triene-1,26-dione [ACD/IUPAC Name]
(6β,22R)-6,27-Dihydroxy-22,26-époxyergosta-2,4,24-triène-1,26-dione [French] [ACD/IUPAC Name]
Ergosta-2,4,24-triene-1,26-dione, 22,26-epoxy-6,27-dihydroxy-, (6β,22R)- [ACD/Index Name]
6105-16-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465076/
jaborosalactone B

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

NSC109438 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±6.0 kJ/mol
Flash Point: 220.4±25.0 °C
Index of Refraction: 1.589
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 518.93
ACD/KOC (pH 5.5): 3055.49
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 518.93
ACD/KOC (pH 7.4): 3055.49
Polar Surface Area: 84 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 372.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-017  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  1.484
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.2629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2080  (months      )
   Biowin4 (Primary Survey Model) :   3.3506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4906
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9490
 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):  3.89E-012 Pa (2.92E-014 mm Hg)
  Log Koa (Koawin est  ): 14.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+005 
       Octanol/air (Koa) model:  39.4 
   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 = 256.9070 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.976 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.324371 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.947 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    :  2164
      Log Koc:  3.335 

 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 = 1.980 (BCF = 95.56)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+009  hours   (1.128E+008 days)
    Half-Life from Model Lake : 2.954E+010  hours   (1.231E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00998         0.34         1000       
   Water     14.4            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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