ChemSpider 2D Image | stoloniferone I | C28H44O4

stoloniferone I

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID20565038

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5α,6β,11α)-5,6,11-Trihydroxyergosta-2,24(28)-dien-1-on [German] [ACD/IUPAC Name]
(5α,6β,11α)-5,6,11-Trihydroxyergosta-2,24(28)-dien-1-one [ACD/IUPAC Name]
(5α,6β,11α)-5,6,11-Trihydroxyergosta-2,24(28)-dién-1-one [French] [ACD/IUPAC Name]
Ergosta-2,24(28)-dien-1-one, 5,6,11-trihydroxy-, (5α,6β,11α)- [ACD/Index Name]
stoloniferone I
5α,6β,11α-trihydroxy-24-methylene-cholest-2-en-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 561.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 307.3±26.6 °C
Index of Refraction: 1.556
Molar Refractivity: 127.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 918.19
ACD/KOC (pH 5.5): 4596.91
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 918.18
ACD/KOC (pH 7.4): 4596.90
Polar Surface Area: 78 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 396.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-012 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):  0.181
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.741E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -8.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3084
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8776  (months      )
   Biowin4 (Primary Survey Model) :   2.9826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2297
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6280
 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):  1.76E-010 Pa (1.32E-012 mm Hg)
  Log Koa (Koawin est  ): 13.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+004 
       Octanol/air (Koa) model:  5.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.0871 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 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    :  1.762E+004
      Log Koc:  4.246 

 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 = 2.861 (BCF = 725.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.744E+007  hours   (1.143E+006 days)
    Half-Life from Model Lake : 2.993E+008  hours   (1.247E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0293          1.27         1000       
   Water     11              1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  14.3            1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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