ChemSpider 2D Image | Ergosta-1,4-dien-3-one, 22-(acetyloxy)-24,25-epoxy-7-hydroxy-, (7alpha,22R)- | C30H44O5

Ergosta-1,4-dien-3-one, 22-(acetyloxy)-24,25-epoxy-7-hydroxy-, (7α,22R)-

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID19994020

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(7α,8ξ,22R,24R)-7-Hydroxy-3-oxo-24,25-epoxyergosta-1,4-dien-22-yl acetate [ACD/IUPAC Name]
(7α,8ξ,22R,24R)-7-Hydroxy-3-oxo-24,25-epoxyergosta-1,4-dien-22-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (7α,8ξ,22R,24R)-7-hydroxy-3-oxo-24,25-époxyergosta-1,4-dién-22-yle [French] [ACD/IUPAC Name]
Ergosta-1,4-dien-3-one, 22-(acetyloxy)-24,25-epoxy-7-hydroxy-, (7α,22R)-
Ergosta-1,4-dien-3-one, 22-(acetyloxy)-24,25-epoxy-7-hydroxy-, (7α,8ξ,22R,24R)- [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: 579.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 181.3±23.6 °C
Index of Refraction: 1.557
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2989.58
ACD/KOC (pH 5.5): 10701.33
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2989.58
ACD/KOC (pH 7.4): 10701.33
Polar Surface Area: 76 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 420.7±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-011 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):  0.1046
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -11.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2265
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3315
 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):  3.19E-009 Pa (2.39E-011 mm Hg)
  Log Koa (Koawin est  ): 16.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  941 
       Octanol/air (Koa) model:  1.53E+004 
   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 =  83.3562 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  8050
      Log Koc:  3.906 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.580E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.135  years  
  Kb Half-Life at pH 7:      61.347  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.118E+000  L/mol-sec
  Ka Half-Life at pH 7:      71.785  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.306 (BCF = 2024)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+010  hours   (8.662E+008 days)
    Half-Life from Model Lake : 2.268E+011  hours   (9.45E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00368         2.68         1000       
   Water     2.77            4.32e+003    1000       
   Soil      76.5            8.64e+003    1000       
   Sediment  20.8            3.89e+004    0          
     Persistence Time: 9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement