ChemSpider 2D Image | Z-Guggulsterone | C21H28O2

Z-Guggulsterone

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID4952892
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(17Z)-Pregna-4,17-dien-3,16-dion [German] [ACD/IUPAC Name]
(17Z)-Pregna-4,17-diene-3,16-dione [ACD/IUPAC Name]
(17Z)-Prégna-4,17-diène-3,16-dione [French] [ACD/IUPAC Name]
95975-55-6 [RN]
Pregna-4,17(20)-diene-3,16-dione, (17Z)-
Pregna-4,17-diene-3,16-dione, (17Z)- [ACD/Index Name]
Z-Guggulsterone
(17Z)-Pregna-4,17(20)-diene-3,16-dione
(8R,9S,10R,13S,14S,Z)-17-ethylidene-10,13-dimethyl-1,7,8,10,11,12,13,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-3,16(6H,9H)-dione
(E)-Guggulsterone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G5168_SIGMA [DBID]
NCGC00091910-01 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      DMSO: 5 mg/mL Indofine [023589]
      Soluble to 25 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 3570
      Soluble to 25 mM in DMSO and to 10 mM in ethanol with gentle warming Tocris Bioscience 3570

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

Density: 1.1±0.1 g/cm3
Boiling Point: 463.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 172.3±25.7 °C
Index of Refraction: 1.557
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.70
ACD/KOC (pH 5.5): 2845.07
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.70
ACD/KOC (pH 7.4): 2845.07
Polar Surface Area: 34 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 281.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  5.144
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1308 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 :   3.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.285E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -5.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2446
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0395  (months      )
   Biowin4 (Primary Survey Model) :   3.0456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3423
   Biowin6 (MITI Non-Linear Model):   0.0662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7237
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.0902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.7180 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8367
      Log Koc:  3.923 

 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 = 2.280 (BCF = 190.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.883E+004  hours   (1201 days)
    Half-Life from Model Lake : 3.147E+005  hours   (1.311E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  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       0.0299          1.26         1000       
   Water     12.9            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  2.8             1.3e+004     0          
     Persistence Time: 1.77e+003 hr




                    

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