ChemSpider 2D Image | (3alpha,4alpha)-3-Hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid | C29H42O5

(3α,4α)-3-Hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid

  • Molecular FormulaC29H42O5
  • Average mass470.641 Da
  • Monoisotopic mass470.303223 Da
  • ChemSpider ID8679964
  • defined stereocentres - 7 of 9 defined stereocentres


More details:






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

(3α,4α)-3-Hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid [ACD/IUPAC Name]
(3α,4α)-3-Hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-säure [German] [ACD/IUPAC Name]
Acide (3α,4α)-3-hydroxy-4-méthyl-7,11-dioxoergosta-8,24(28)-dién-26-oïque [French] [ACD/IUPAC Name]
Ergosta-8,24(28)-dien-26-oic acid, 3-hydroxy-4-methyl-7,11-dioxo-, (3α,4α)- [ACD/Index Name]
3α-hydroxy-4α-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 347.6±28.0 °C
Index of Refraction: 1.555
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 339.72
ACD/KOC (pH 5.5): 1204.80
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 18.93
Polar Surface Area: 92 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 406.4±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  0.01798
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.133E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -14.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4007
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2145  (months      )
   Biowin4 (Primary Survey Model) :   3.3324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6441
 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):  4.93E-011 Pa (3.7E-013 mm Hg)
  Log Koa (Koawin est  ): 21.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+004 
       Octanol/air (Koa) model:  3.95E+008 
   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 = 183.1630 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  1242
      Log Koc:  3.094 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+013  hours   (7.454E+011 days)
    Half-Life from Model Lake : 1.952E+014  hours   (8.132E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.000636        1.2          1000       
   Water     1.47            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 5.86e+003 hr




                    

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