ChemSpider 2D Image | stoloniferone G | C28H44O5

stoloniferone G

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID9907951

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2β,5α,6β,11α)-2,5,6,11-Tetrahydroxyergosta-3,24(28)-dien-1-on [German] [ACD/IUPAC Name]
(2β,5α,6β,11α)-2,5,6,11-Tetrahydroxyergosta-3,24(28)-dien-1-one [ACD/IUPAC Name]
(2β,5α,6β,11α)-2,5,6,11-Tétrahydroxyergosta-3,24(28)-dién-1-one [French] [ACD/IUPAC Name]
Ergosta-3,24(28)-dien-1-one, 2,5,6,11-tetrahydroxy-, (2β,5α,6β,11α)- [ACD/Index Name]
stoloniferone G
2β,5α,6β,11α-tetrahydroxy-24-methylene-cholest-3-en-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.7±6.0 kJ/mol
Flash Point: 327.5±26.6 °C
Index of Refraction: 1.570
Molar Refractivity: 129.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.86
ACD/KOC (pH 5.5): 2696.82
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 435.84
ACD/KOC (pH 7.4): 2696.68
Polar Surface Area: 98 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 393.1±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-016  (Modified Grain method)
    Subcooled liquid VP: 7.99E-014 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):  0.8569
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.12 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 :   1.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4595
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0022  (months      )
   Biowin4 (Primary Survey Model) :   3.0889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3360
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3358
 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):  1.07E-011 Pa (7.99E-014 mm Hg)
  Log Koa (Koawin est  ): 9.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E+005 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.4104 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 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    :  2.914E+004
      Log Koc:  4.464 

 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 = 2.161 (BCF = 144.8)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.52E+004  hours   (3967 days)
    Half-Life from Model Lake : 1.039E+006  hours   (4.328E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0327          1.22         1000       
   Water     13.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  2.04            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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