ChemSpider 2D Image | (2beta,3beta,5beta,17xi,22R,24xi)-2,3,14,22-Tetrahydroxyergosta-7,20-dien-6-one | C28H44O5

(2β,3β,5β,17ξ,22R,24ξ)-2,3,14,22-Tetrahydroxyergosta-7,20-dien-6-one

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID9480700

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2β,3β,5β,17ξ,22R,24ξ)-2,3,14,22-Tetrahydroxyergosta-7,20-dien-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,17ξ,22R,24ξ)-2,3,14,22-Tetrahydroxyergosta-7,20-dien-6-one [ACD/IUPAC Name]
(2β,3β,5β,17ξ,22R,24ξ)-2,3,14,22-Tétrahydroxyergosta-7,20-dién-6-one [French] [ACD/IUPAC Name]
Ergosta-7,20-dien-6-one, 2,3,14,22-tetrahydroxy-, (2β,3β,5β,17ξ,22R,24ξ)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 610.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 336.9±28.0 °C
Index of Refraction: 1.571
Molar Refractivity: 128.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.23
ACD/KOC (pH 5.5): 744.88
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.23
ACD/KOC (pH 7.4): 744.88
Polar Surface Area: 98 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 392.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-016  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  0.5727
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4595
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0022  (months      )
   Biowin4 (Primary Survey Model) :   3.0889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2443
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7730
 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):  1.17E-011 Pa (8.81E-014 mm Hg)
  Log Koa (Koawin est  ): 14.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+005 
       Octanol/air (Koa) model:  25.8 
   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 = 186.0701 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   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    :  2.82E+004
      Log Koc:  4.450 

 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 = 2.319 (BCF = 208.2)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.477E+008  hours   (2.699E+007 days)
    Half-Life from Model Lake : 7.066E+009  hours   (2.944E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0324          1.23         1000       
   Water     13.2            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  3.26            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement