ChemSpider 2D Image | (E)-Guggulsterone | C21H28O2

(E)-Guggulsterone

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID4944297
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(E)-Guggulsterone
(-)-(E)-Guggulsterone
(17E)-Pregna-4,17(20)-diene-3,16-dione
(17E)-Pregna-4,17-dien-3,16-dion [German] [ACD/IUPAC Name]
(17E)-Pregna-4,17-diene-3,16-dione [ACD/IUPAC Name]
(17E)-Prégna-4,17-diène-3,16-dione [French] [ACD/IUPAC Name]
39025-24-6 [RN]
E-guggulsterone
Guggulsterone [Wiki]
GUGGULSTERONE, (E)-
More...

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

9B259YE66O [DBID]
UNII:9B259YE66O [DBID]
NCGC00091913-01 [DBID]
UNII-9B259YE66O [DBID]

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

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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