ChemSpider 2D Image | stoloniferone P | C28H42O3

stoloniferone P

  • Molecular FormulaC28H42O3
  • Average mass426.631 Da
  • Monoisotopic mass426.313385 Da
  • ChemSpider ID20563049

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(6β,11α)-6,11-Dihydroxyergosta-2,4,24(28)-trien-1-on [German] [ACD/IUPAC Name]
(6β,11α)-6,11-Dihydroxyergosta-2,4,24(28)-trien-1-one [ACD/IUPAC Name]
(6β,11α)-6,11-Dihydroxyergosta-2,4,24(28)-trién-1-one [French] [ACD/IUPAC Name]
Ergosta-2,4,24(28)-trien-1-one, 6,11-dihydroxy-, (6β,11α)- [ACD/Index Name]
stoloniferone P
6β,11α-dihydroxy-24-methylene-cholesta-2,4-dien-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: 565.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 309.5±26.6 °C
Index of Refraction: 1.556
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5938.47
ACD/KOC (pH 5.5): 17489.94
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5938.47
ACD/KOC (pH 7.4): 17489.94
Polar Surface Area: 58 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 390.8±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-013  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  0.01448
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11767 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 :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.188E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5009
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1296  (months      )
   Biowin4 (Primary Survey Model) :   3.1620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2022
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2473
 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):  3.6E-009 Pa (2.7E-011 mm Hg)
  Log Koa (Koawin est  ): 13.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  833 
       Octanol/air (Koa) model:  6.32 
   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 = 274.2531 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.080 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.465000 E-17 cm3/molecule-sec
      Half-Life =     0.177 Days (at 7E11 mol/cm3)
      Half-Life =      4.254 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    :  1.132E+004
      Log Koc:  4.054 

 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 = 3.952 (BCF = 8953)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.163E+006  hours   (4.845E+004 days)
    Half-Life from Model Lake : 1.269E+007  hours   (5.286E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.00918         0.767        1000       
   Water     2.88            1.44e+003    1000       
   Soil      37              2.88e+003    1000       
   Sediment  60.1            1.3e+004     0          
     Persistence Time: 3.85e+003 hr

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