ChemSpider 2D Image | 3,6,9-Trihydroxyergostan-25-yl acetate | C30H52O5

3,6,9-Trihydroxyergostan-25-yl acetate

  • Molecular FormulaC30H52O5
  • Average mass492.731 Da
  • Monoisotopic mass492.381470 Da
  • ChemSpider ID467777

More details:

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

3,6,9-Trihydroxyergostan-25-yl acetate [ACD/IUPAC Name]
3,6,9-Trihydroxyergostan-25-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3,6,9-trihydroxyergostan-25-yle [French] [ACD/IUPAC Name]
Ergostane-3,6,9,25-tetrol, 25-acetate [ACD/Index Name]
110325-83-2 [RN]
24-MCTA
24-Methyl-5α-cholestane-3α,6β,9α,25-tetrol 25-monoacetate
24-Methylcholestane-3,6,9,25-tetrol-25-acetate
24ε-Methyl-5α-cholestane-3α,6β,9α,25-tetrol 25-acetate
Ergostane-3,6,9,25-tetrol, 25-acetate, (3α,5α,6β,24ε)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 177.1±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 139.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5205.19
ACD/KOC (pH 5.5): 15915.42
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5205.19
ACD/KOC (pH 7.4): 15915.42
Polar Surface Area: 87 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 447.9±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-015  (Modified Grain method)
    Subcooled liquid VP: 7.38E-013 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):  0.004823
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4052 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-010  atm-m3/mole
   Group Method:   4.55E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.780E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -7.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2689
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7219  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4155
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6236
 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):  9.84E-011 Pa (7.38E-013 mm Hg)
  Log Koa (Koawin est  ): 13.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+004 
       Octanol/air (Koa) model:  11.4 
   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 =  63.3307 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.333E+004
      Log Koc:  4.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.022E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.148  years  
  Kb Half-Life at pH 7:      21.483  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.005 (BCF = 1.011e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+006  hours   (7.952E+004 days)
    Half-Life from Model Lake : 2.082E+007  hours   (8.675E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.0163          4.05         1000       
   Water     1.37            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  50.4            3.89e+004    0          
     Persistence Time: 9.7e+003 hr

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