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Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CC(=C)C(CO)C)O)O)C)C (Found by conversion of search term to chemical structure (skeleton match))
ChemSpider 2D Image | (2beta,3beta,9xi,22R,24Z)-2,3,14,20,22,26-Hexahydroxyergosta-7,24-dien-6-one | C28H44O7

(2β,3β,9ξ,22R,24Z)-2,3,14,20,22,26-Hexahydroxyergosta-7,24-dien-6-one

  • Molecular FormulaC28H44O7
  • Average mass492.645 Da
  • Monoisotopic mass492.308716 Da
  • ChemSpider ID9629540

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(2β,3β,9ξ,22R,24Z)-2,3,14,20,22,26-Hexahydroxyergosta-7,24-dien-6-on [German] [ACD/IUPAC Name]
(2β,3β,9ξ,22R,24Z)-2,3,14,20,22,26-Hexahydroxyergosta-7,24-dien-6-one [ACD/IUPAC Name]
(2β,3β,9ξ,22R,24Z)-2,3,14,20,22,26-Hexahydroxyergosta-7,24-dién-6-one [French] [ACD/IUPAC Name]
Ergosta-7,24-dien-6-one, 2,3,14,20,22,26-hexahydroxy-, (2β,3β,9ξ,22R,24Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 727.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.3±6.0 kJ/mol
Flash Point: 407.7±29.4 °C
Index of Refraction: 1.603
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 109.97
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 109.97
Polar Surface Area: 138 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 383.9±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-019  (Modified Grain method)
    Subcooled liquid VP: 1.48E-016 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):  110.8
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1903e+005 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 :   3.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -12.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4190
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8794  (months      )
   Biowin4 (Primary Survey Model) :   3.0188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5162
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4698
 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):  1.97E-014 Pa (1.48E-016 mm Hg)
  Log Koa (Koawin est  ): 13.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+008 
       Octanol/air (Koa) model:  16.6 
   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 = 271.5649 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.358 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   121.137497 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.623 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    :  8.194E+004
      Log Koc:  4.913 

 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 = 0.073 (BCF = 1.183)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.59E+011  hours   (1.496E+010 days)
    Half-Life from Model Lake : 3.916E+012  hours   (1.632E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0112          0.183        1000       
   Water     50.1            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 777 hr

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